1-Bromooctadecane

CAS 112-89-0  ·  C18H37Br  ·  MW 333.4 g/mol

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3D model 1-Bromooctadecane, CAS 112-89-0, molecular formula C18H37Br, molar mass 333.4 g/mol

Model views

  • 1-Bromooctadecane (CAS 112-89-0) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 1-Bromooctadecane (CAS 112-89-0) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • 1-Bromooctadecane (CAS 112-89-0) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • 1-Bromooctadecane (CAS 112-89-0) – 2D structure, MolGod Viewer
    2D structure

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About 1-Bromooctadecane

1-Bromooctadecane is a chemical compound registered under number CAS 112-89-0, with the molecular formula C18H37Br, and a molar mass of 333.4 g/mol.

The molecule contains 56 atoms connected by 55 chemical bonds. The full systematic IUPAC name of this compound is 1-bromooctadecane. 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 = 10.3 (positive value, a lipophilic compound), polar surface area PSA = 0 Ų, 0 donors and 0 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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC18H37Br
Molar mass333.4 g/mol
IUPAC1-bromooctadecane
SMILESCCCCCCCCCCCCCCCCCCBr
InChIKeyWSULSMOGMLRGKU-UHFFFAOYSA-N
logP (XLogP3)10.3
PSA0 Ų
HBD / HBA0 / 0
PubChem CIDCID 8218 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

Scientific literature

Brak articles naukowych dla CAS 112-89-0 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
1-BROMOOCTADECANE · Octadecyl bromide · Octadecane, 1-bromo- · AI3-00994 · NSC 5542 · EINECS 204-013-4 · OCTADECANE,1-BROMO · nOctadecyl bromide · Octadecane, 1bromo · RefChem:75174 · DTXCID4033265 · 204-013-4 · WSULSMOGMLRGKU-UHFFFAOYSA-N · 112-89-0 · Stearyl bromide
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/8218
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
1-Bromooctadecane (CAS 112-89-0), C18H37Br - 3D ball-and-stick molecular model, engraved element symbols (C H Br), MolGod STL previewDownload image

MG-STL-112-89-0-ENGRAVED · 594,366 △ · 28 MB · SHA-256 d076c46c9c46448f

Download 3D model · ENGRAVED · C H Br

1-Bromooctadecane (CAS 112-89-0), C18H37Br - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-112-89-0-NORMAL · 23,200 △ · 1 MB · SHA-256 7c3b010608d4a51c

Download 3D model

Model
1-Bromooctadecane · 112-89-0
InChIKey
WSULSMOGMLRGKU-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 1-Bromooctadecane (CAS 112-89-0)
License & provenance record
1-Bromooctadecane (CAS 112-89-0) →
MolGod molecule record
1-Bromooctadecane →
Source data
PubChem CID 8218 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
7c3b010608d4a51cf15c08973ecd12666d35f258e8f3e51d9dc9d6d726407bd0
MD5 (STL)
b340112b86cd3ab810140b88d7c4b329
Model identifier
MG-STL-112-89-0
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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