Caffeine
Caffeine
CAS 58-08-2 · C8H10N4O2 · MW 194.19 g/mol
Safety data sheet with all sections: GHS classification, transport, regulatory status, spectra, 3D model and literature.
Model views
© 2026 MolGod.org. All rights reserved. · Image rights
🖨️ 3D print model & licenseMolGod_Print3D_1
A ready-to-print model of this molecule on a display base: rotate it, zoom in and see how it looks straight off the printer and after removing the supports.
Preview of the 6-colour print model — rotate it with your mouse or finger; see it as printed, finished, as the molecule alone, and where to cut it off the pencils
Loading the 3D model…Drag to rotate; scroll or pinch to zoom. Each part is shown in the colour of its filament.
⬇️ Sliced for H2C (G-code 3MF) · 48 MB⬇️ Everything in one ZIP · 148 MBFull multicolour specification ↓
Preview of the 3D-print model — rotate it with your mouse or finger; switch: with supports / without supports
Drag to rotate; scroll or pinch to zoom.
Print it yourself — free
- Licence CC BY-NC-SA 4.0: you may print, share and adapt the print model (with base) for non-commercial purposes — at home, school, university or a makerspace — with attribution. CC BY-NC-SA 4.0
- Commercial use — selling prints and paid printing services — only with our licence: pure@molgod.org.
- Files downloaded from 22 to 27 October 2026 (text “CC BY-SA 4.0” on the underside of the base) stay under CC BY-SA 4.0. The current model, from 28 October 2026, has “CC BY-NC-SA 4.0” on the underside and is licensed under it.
- The molecule alone (NORMAL and ENGRAVED files) stays under CC BY-SA 4.0.
1. Download a file ready for 3D printing
G-code with supports — ready to print: load it on the printer named in the file and print.
File name: molgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_r19_WITH-SUPPORTS_gcode-Prusa-MK4_ready-for-3D-printing.gcodemolgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_r19_WITH-SUPPORTS_gcode-Prusa-MINI_ready-for-3D-printing.gcodemolgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_r19_WITH-SUPPORTS_gcode-Creality-Ender-3-S1_ready-for-3D-printing.gcode
3MF — any printer: open it in PrusaSlicer, choose your printer and slice. The supports are generated automatically when slicing, from the project settings — a plain 3D viewer does not show them.
File name: molgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_r19_3MF-project_supports-generated-when-sliced.3mf
STL without supports — for advanced users: add tree supports in your slicer (settings in the PDF data sheet).
File name: molgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_NO-SUPPORTS_add-supports-in-slicer.stl
Ordering a print from a print shop? Send them the G-code with supports for their printer (Prusa MK4, Prusa MINI, Creality Ender-3 S1) or the 3MF project (any other printer; the supports are generated when slicing) — together with the PDF data sheet. A paid 3D printing service is commercial use and needs our commercial licence: pure@molgod.org. A school makerspace, library or university that prints free of charge does not need it.
- Why G-code only for the printer it names? It holds the moves of one machine — on another printer it can ruin the print.
- Why does the support not touch the sphere? The 0.2 mm gap lets it come off cleanly without tearing the letters — cut with flush cutters, do not pull.
- Why do the yellow pencils stay? They are part of the model and hold the molecule. You remove only the orange tree supports.
2. Print as supplied
Base flat on the bed, no rotating and no rescaling — the file is in millimetres. Keep your slicer’s automatic supports switched on.
This applies to the 3MF project and the STL. You print the ready G-code without a slicer — the supports are already in it.
In your own slicer: organic (tree) supports with “on build plate only” switched OFF — every tree starts on the base (Cura: Support Placement = Everywhere). After choosing your printer, press A (Arrange) so the model sits in the middle of the bed.
3. Finish the model
Remove only the orange slicer supports. Keep all 11 yellow pencils — they are part of the model and hold the molecule up. Cut the supports with flush cutters, from the top down; do not pull or twist. The model prints in one colour — the colours exist only in the preview and in the picture below.
Panel 3 is a render, not a photo of a print — the model prints in a single colour.
Optional: want to turn the molecule in your hand? As the last step, cut each yellow pencil at its thin neck just under the sphere (about 2 mm) and sand off the small cone left on the sphere. Go slowly — the bonds are about 2 mm thick. We have not yet confirmed this step with our own print.
4. Show us your print
Send us photos of your print — with the supports and after removing them — to pure@molgod.org.
These 4 photos help us most: the whole model with supports, the finished model after removing them, a close-up of the thinnest bonds and a close-up of the letters on the spheres. Feedback is welcome, but it is not a condition for downloading or using the model.
3D printing is all about the details. If something did not come out right, send us the photos: we will help and improve the model based on your feedback. Teacher? Join Wave 1 of the pilot →
We help with anything about this print until 26 November 2026. With your permission we will feature your print on the model page at molgod.org and, if you wish, thank you by name in the acknowledgements of our planned scientific publication on printable molecular models.
No 3D printer?
Ask at your school makerspace, a library with a 3D printer, or a local 3D printing service. Give them the ZIP package (files with supports and instructions) together with the PDF data sheet.
A paid 3D printing service is commercial use and needs our commercial licence: pure@molgod.org. A school makerspace, library or university that prints free of charge does not need it.
Status: checked digitally and in the slicer; we have not printed it physically yet. Your print could be the first. Print settings, files and licence ↓
Download imageMG_751-125-824-41 · engraved · 305,524 △ · 15 MB · SHA-256 3eca6dd62995ddf8
Download 3D model: Caffeine, C8H10N4O2, CAS 58-08-2 · ENGRAVED (C, H, N, O) · 15 MB
MG_751-125-824-41 · ready to print · ANT HOUSE v7 · 450,102 △ · 21 MB · SHA-256 61bbb8ec736087db
Digital geometry validated. Slicer-tested with the stated profile. Physical print not yet tested.
Print size, millimetres: import at 100 %, do not rescale.
| File | molgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_NO-SUPPORTS_add-supports-in-slicer.stl · ANT HOUSE v7 SHA-256 61bbb8ec736087dbfad3fb423807465294afff81c257254bf4b07e0728b97f0bSliced on 2026-10-28 (UTC) for this SHA-256 |
|---|---|
| Readiness level | Level 3 of 5 — Slicer Verified (1 Generated · 2 Geometry Validated · 3 Slicer Verified · 4 Physically Printed · 5 Print Qualified). Designed for FDM printing. Geometry validated and slicing checked using the specified profile. No physical print has been made yet. |
| Method | FDM, PLA 1.75 mm |
| Nozzle | 0.4 mm (minimum detail sizes are designed for this nozzle; do not use a larger one) |
| Layer height | 0.2 mm |
| Infill | 15%, 3 perimeters |
| Supports | Yes. 11 pencil supports (Ø 3.5 / 5 mm hexagonal, graphite neck Ø 1.8 mm with a 45° cup under the atom, 10.0–41.3 mm long) are part of the model — do not remove them. Also enable your slicer’s automatic supports: they are temporary (about 25.2 % of the printed volume in our run) — remove them carefully near the smallest spheres (e.g. hydrogen) and thin bonds. In your own slicer: organic (tree) supports with “on build plate only” switched OFF — every tree starts on the base (Cura: Support Placement = Everywhere). After choosing your printer, press A (Arrange) so the model sits in the middle of the bed. |
| Temperature | 3MF profile: 215 °C nozzle on the first layer, then 210 °C; bed 60 °C (starting point — follow your filament manufacturer’s range); part fan on from layer 4. Ready G-code use the printer makers’ own temperatures and fan settings (listed in gcode/README_GCODE.txt in the package). Ready G-code (Prusa MK4, Prusa MINI, Creality Ender-3 S1): 210 °C nozzle on the first layer, then 205 °C; bed 60 °C — values from the header of each file. |
| Orientation | Print as supplied: base flat on the bed (QR code side down); do not rotate |
| Scale | Import at 100 % — the file is in millimetres; do not rescale (molecule scale 1 Å = 10.60 mm) |
| Overall size | 100.0 × 100.0 × 84.1 mm (X × Y × Z); base Ø 100 × 20 mm |
| Validated | 2026-10-28 (UTC): geometry checks on this file |
| Minimum bed | 125 × 125 mm; height 90 mm |
| Estimated print time | about 9 h 52 min (3MF profile in PrusaSlicer; ready G-code times above) |
| Filament (PLA) | about 85–87 g (slicer estimate) |
How this model prints
Renders (PNG):
For print shops:
Technical data sheet (PDF: drawing, dimensions, print specification) · 588 KB · SHA-256 4161deaafa039710…
Print package (ZIP: STL, 3MF with settings, G-code, step-by-step instructions, design notes with sources, what-to-remove picture, previews, slicer profile, gates report, QC checklist, feedback form, licence) · 55 MB · SHA-256 8ad0b62d8de8af97…
Download 3D model: Caffeine, C8H10N4O2, CAS 58-08-2 · READY TO PRINT · STL without supports · 21 MB · base Ø 100 mm · single integrated solid
Pictures above are renders of the print model, not photos (the second one shows release r7 as printed, with its supports). The multicolour version has not been printed yet; photos of our single-colour print are in the tab SEE PRINTED 3D MODELS.
- For Bambu Lab H2C
- 6 colours, one print
- 0.4 mm nozzle · 0.16 mm layers
- 988 filament changes
- about 16 h 46 min
- about 172 g of PLA
Made for one printer
This project is set up for the Bambu Lab H2C and is not a universal multicolour file. Using another multicolour printer? The ZIP contains the six STL files, one per colour, for manual material assignment. Slicing and validation for your printer are then up to you: we have not tested other printers.
What you get
The same caffeine molecule and pencil pillars as READY TO PRINT, in colour straight off the printer: atoms labelled with their element symbols, red pencils with gold sharpened wood, and a white base with the blue MolGod.org logo, the raised formula C8H10N4O2 and a raised CAFFEINE / CAS 58-08-2 label.
Atom colours follow the chemistry convention
Every atom carries its element symbol and is coloured according to the CPK convention used for molecular models in chemistry: carbon black, hydrogen white, nitrogen blue, oxygen red. The name CPK comes from the Corey–Pauling–Koltun space-filling models described below. Single bonds are white. A double bond to oxygen or nitrogen takes that atom's colour, red C=O and blue C=N, so the double bonds stand out; the C=C double bond stays white.
Where the name CPK comes from
- Corey, Robert B., and Linus Pauling. 1953. "Molecular Models of Amino Acids, Peptides, and Proteins." Review of Scientific Instruments 24 (8): 621–627. https://doi.org/10.1063/1.1770803
- Koltun, Walter L. 1965. "Precision Space-Filling Atomic Models." Biopolymers 3 (6): 665–679. https://doi.org/10.1002/bip.360030606
Where the geometry comes from
Atom positions come from the 3D conformer of caffeine computed by PubChem (CID 2519) with the OMEGA conformer generator. It is a computed structure, not an experimental crystal structure. The MolGod engine (R3, recipe r3-1.3) scales it to 10.598 mm per ångström, orients it for printing and places it on the base with its own pencil supports.
Sources for the 3D structure
- Bolton, Evan E., Jie Chen, Sunghwan Kim, Lianyi Han, Siqian He, Wenyao Shi, Vahan Simonyan, Yan Sun, et al. 2011. "PubChem3D: A New Resource for Scientists." Journal of Cheminformatics 3: 32. https://doi.org/10.1186/1758-2946-3-32
- Hawkins, Paul C. D., A. Geoffrey Skillman, Gregory L. Warren, Benjamin A. Ellingson, and Matthew T. Stahl. 2010. "Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database." Journal of Chemical Information and Modeling 50 (4): 572–584. https://doi.org/10.1021/ci100031x
Which file do I need?
To print exactly what we checked, use the sliced 3MF: it carries our printer, filament and support settings and the G-code for the H2C. The project 3MF of release r7 is the same project without G-code and keeps all those settings, so you can adjust it and slice again. The ZIP adds the six STL files and the renders.
Print settings
Nozzle 0.4 mm on every nozzle, layer 0.16 mm, Bambu PLA Basic in six colours. Supports: regular, snug style, threshold 44°, with "remove small overhangs" switched off so the slicer also supports the tiny undersides of the hydrogen atoms; 3 support enforcers and a support blocker ring at the bottom edge of the base are part of the project. All supports stand on the base or on the model, none on the build plate. Bambu Studio assigns white to the first extruder and the other five colours to the second, which switches hotends; the G-code contains 988 filament changes. Bambu Studio estimates 16 h 46 min and 172 g; your printer and settings may differ.
Cutting the molecule off the pencils
The pencils hold the molecule during printing and can stay as a display stand. If you want the molecule on its own, each pencil ends in a small cone under the atom, the scissor cup, printed in the colour of that atom:
- Remove the slicer's tree supports first. The red pencils are part of the model and stay.
- Cut with flush cutters straight across the black graphite where it meets the cup. The cross-section there is about 2 mm.
- Cut one pencil at a time and do not twist or pull the molecule: the bonds are thin.
- The cut face stays in the colour of the atom. Smooth a small stub with fine sandpaper if you like.
Supports: what changed in r7
Release r6 used tree supports and left 10 tiny spots (0.6 to 1.4 mm²) on the outer surface unsupported, mostly under hydrogen atoms: every tree setting that reached them went down to the build plate. Release r7 uses straight snug supports, which grow down onto the base, and supports the undersides of all hydrogen atoms: 0 unsupported spots on the outer surface. Our detector still raises one flag (0.74 mm²), but it lies 1.2 mm inside a hydrogen atom: the bottom layer of the black letter laid on the white infill inside the ball, which needs no support. The price of r7: about 36 minutes and 10 g more than r6, and more support to remove between the pencils.
Using it in class
The model can help pupils recognise atoms by colour and symbol, tell single from double bonds, compare the flat 2D formula on the base with the 3D shape, and see the two fused rings and three methyl groups of caffeine. We have not run classroom studies yet; teachers who try it are welcome to write to pure@molgod.org.
Filaments: six colours, one per nozzle (the 7th nozzle stays free)
- Jade White 10100 · 96.5 gbase, hydrogen atoms, single bonds and the C=C bond, letters on C, N and O
- Black 10101 · 17.5 gcarbon atoms, pencil graphite, letters on H, text and QR code on the underside
- Blue 10601 · 15.2 gnitrogen atoms, C=N bonds, logo, CAFFEINE, CAS number, formula
- Red 10200 · 22.6 goxygen atoms, C=O bonds, pencil bodies
- Light Gray 10104 · 4.5 gmetal ferrules on the long pencils
- Gold · 16.1 gsharpened wood and erasers
Downloads
Current multicolour release: r7 (1 November 2026), checked digitally and in the slicer; a physical multicolour test print is still pending. Release r6 stays available below. The pictures on this tab are renders.
- ⬇️ Sliced for H2C (G-code 3MF) · r748 MBOur exact settings and G-code: nozzle 0.4 mm, layer 0.16 mm, supports. Open in Bambu Studio to preview, or send to the printer.SHA-256 ddd58045dd455b155474953d196632722aede92b7f36f8492880073e6685c60d
- ⬇️ Bambu Studio project with settings (3MF) · r738 MBThe same project without G-code, with all printer, filament and support settings: open, adjust, slice.SHA-256 5b531a239d3b5ba0f1769c280a4049b6d3a1844873704d234f4e25813dcf37f1
- ⬇️ Everything (ZIP) · r7148 MBBoth 3MF files, 6 STL files (one per colour), print specification, renders, SHA256SUMSSHA-256 5154bda65b31db4fde770c4eb706e3420a0141845e38beb224dce6cf70c38605
- ⬇️ Print specification (text) · r73 KBPrinter, filaments, settings, time and material on one pageSHA-256 8ec6c8bb6417a64567dbd1c576219b3b25c24436f033bf9b641bd678225e1aff
- ⬇️ Previous release r6 · model file34 MBThe six colour parts without our print profile.SHA-256 ac026fd0a2388ec7820c680cb6b4a00955b77a6dbfeed9410bc4308e8e608b6d
- ⬇️ Previous release r6 · sliced file (tree supports)46 MBTree supports, 10 tiny unsupported spots; kept for comparison.SHA-256 f317c997d9746f056e13ca250efbf623f60e02b06d75c45e843a3257625a7382
- ⬇️ Previous release r6 · everything (ZIP)141 MBFull r6 package.SHA-256 06024609ad84796498ef9ef4d91c607f8519bc8715189f33fd3b256516ea5157
Quality passport · release r7 · 1 November 2026
What we checked for this multicolour release, what the result was and what it is based on. A higher step is never assumed from a lower one.
- PASSChemical identityCAS 58-08-2, C8H10N4O2, InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N, PubChem CID 2519. The model has 24 atoms, matching the formula (8 C, 10 H, 4 N, 2 O), each with its element letter.
- PASSGeometry and meshOne watertight solid, 434,520 triangles. Inside the solid, the colour parts match its volume (139,258 mm³) to within 0.000001 %; the published STL files add 574 mm³ more, mostly the filled lettering and QR code recessed in the underside of the base. 25 bonds (29 bond cylinders, the four double bonds are drawn double), 13 pencils.
- PASSSlicer check (Bambu Studio 02.08.02.61, H2C)Sliced without errors; no supports on the build plate; 0 unsupported spots on the outer surface (r6: 10). The detector's single flag lies 1.2 mm inside a hydrogen atom (letter layer on infill); the depth check that separates the two was validated on the 10 r6 spots, all found on the surface. The project file re-sliced on its own gives the same result.
- PASSReproducibility of the colour splitSplitting the same solid into colours again produced all 17 colour parts byte-for-byte identical (31 Oct 2026). A full rebuild from the recipe has not been tested yet. SHA-256 of each download is listed on its card above.
- PENDINGPhysical multicolour printNot printed yet. The photos in SEE PRINTED 3D MODELS show the single-colour READY TO PRINT version, not this one.
Level 3 of 5 — Slicer Verified (1 Generated · 2 Geometry Validated · 3 Slicer Verified · 4 Physically Printed · 5 Print Qualified). Designed for FDM printing. Geometry validated and slicing checked using the specified profile. No physical print has been made yet.
Release r7: digital geometry checked; sliced and checked in Bambu Studio 02.08.02.61 on the Bambu Lab H2C profile. Physical multicolour print: pending.
Licence of this print model: CC BY-NC-SA 4.0 International (non-commercial) - https://creativecommons.org/licenses/by-nc-sa/4.0/
Real photos of our own print of this model, made from the ready-to-print release (r19) offered on this page: printed in one piece on a Bambu Lab 3D printer in single-colour white filament, pencil pillars left in place, unpainted.
Photographed on 30 October 2026. Printed it yourself? Send us a photo: pure@molgod.org.
Download imageMG_751-125-824-41 · normal · 10,464 △ · 511 KB · SHA-256 9aa8d8a1e01adc89
Download 3D model: Caffeine, C8H10N4O2, CAS 58-08-2 · NORMAL · 511 KB
⚠️ The MolGod.org logo and name, including the raised logo on the base, are our trademark. Creative Commons licences do not cover trademarks (§ 2(b)(2)). Without our written permission you may not use the MolGod.org logo to brand your own products, in advertising or in a way that suggests our endorsement.
About Caffeine
Caffeine is a chemical compound registered under number CAS 58-08-2, with the molecular formula C8H10N4O2, and a molar mass of 194.19 g/mol.
The molecule contains 24 atoms connected by 25 chemical bonds. The full systematic IUPAC name of this compound is 1,3,7-trimethylpurine-2,6-dione. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.
In terms of physicochemical properties, the partition coefficient logP = -0.1 (negative value, a hydrophilic compound), polar surface area PSA = 58.44 Ų, 0 donors and 6 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.
Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.
Physicochemical properties
| Molecular formula | C8H10N4O2 |
| Molar mass | 194.19 g/mol |
| IUPAC | 1,3,7-trimethylpurine-2,6-dione |
| SMILES | Cn1cnc2c1c(=O)n(c(=O)n2C)C |
| InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| logP (XLogP3) | -0.1 |
| PSA | 58.44 Ų |
| HBD / HBA | 0 / 6 |
| PubChem CID | CID 2519 ↗ |
GHS safety
Signal word: Warning
H302 — Harmful if swallowed
Scientific literature
Related literature
9 articles · 7 open access · Sources: PubMed, OpenAlex, Semantic Scholar
📈 Publication timeline (number of articles: 9)
Bar height = number of articles in a given year. Hover over a bar to see details.
Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with 
require paid access.
Synonyms
Data sources
- 📊 PubChem CID 2519 — NIH
- 🔬 NIST WebBook — spectroscopy
- 💊 ChEMBL — bioactivity
Related molecules
📜 License & provenanceMolGod_License_1
- Model
- caffeine ·
58-08-2 - InChIKey
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- License
- CC BY-SA 4.0 International
- Licence of the print model (READY TO PRINT)
- CC BY-NC-SA 4.0 International — model with its base and pencils; the licence above covers the molecule files NORMAL and ENGRAVED
- Attribution
- MolGod Scientific — caffeine (CAS 58-08-2)
- License & provenance record
- caffeine (CAS 58-08-2) →
- MolGod molecule record
- caffeine →
- Source data
- PubChem CID 2519 ↗
- Model information
- STL generated by MolGod ·
MolGod STL Exporter build 48804cd20b0d· generated 2026-10-14 - SHA-256 (STL)
- 9aa8d8a1e01adc890f457a9e603129e4da7b8b6296b3a63040914176e7c77ac6
- MD5 (STL)
- 806b0455f4bf87a83a4115f9f8729ed4
- MolGod Identification Number
- MG_751-125-824-41
- Transformation
- MolGod Scientific ball-and-stick mesh
- Changes
- Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
- Wikimedia Commons
- not published yet
Download the model, print it and use it in education. When you publish a photo, a material or an adaptation, the CC BY-SA 4.0 International licence requires you to credit “MolGod Scientific” as the author of the model, link to the original and to the licence text, indicate any changes you made and share adaptations under the same licence. A ready-to-use attribution text is in this section. No sign-up, no fees and no obligation to leave a review.
This note covers the molecule files NORMAL and ENGRAVED. The READY TO PRINT model with its base is licensed under CC BY-NC-SA 4.0 (non-commercial use) — details in the READY TO PRINT tab. ↑
⚠️ The MolGod.org logo and name, including the raised logo on the base, are our trademark. Creative Commons licences do not cover trademarks (§ 2(b)(2)). Without our written permission you may not use the MolGod.org logo to brand your own products, in advertising or in a way that suggests our endorsement.
This license applies to the MolGod-created STL mesh, not automatically to third-party source material.