Cetyl chloroformate

CAS 26272-90-2  ·  C17H33ClO2  ·  MW 304.9 g/mol

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3D model Cetyl chloroformate, CAS 26272-90-2, molecular formula C17H33ClO2, molar mass 304.9 g/mol
About Cetyl chloroformate

Cetyl chloroformate is a chemical compound registered under number CAS 26272-90-2, with the molecular formula C17H33ClO2, and a molar mass of 304.9 g/mol.

The molecule contains 53 atoms connected by 52 chemical bonds. The full systematic IUPAC name of this compound is hexadecyl carbonochloridate. 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 = 8.8 (positive value, a lipophilic compound), polar surface area PSA = 26.3 Ų, 0 donors and 2 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 formulaC17H33ClO2
Molar mass304.9 g/mol
IUPAChexadecyl carbonochloridate
SMILESCCCCCCCCCCCCCCCCOC(=O)Cl
InChIKeyHOQUWXSARQBQCW-UHFFFAOYSA-N
logP (XLogP3)8.8
PSA26.3 Ų
HBD / HBA0 / 2
PubChem CIDCID 97633 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H317 — May cause an allergic skin reaction

Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Cetyl chloroformate · 26272-90-2 · hexadecyl carbonochloridate · Hexadecyl chloroformate · Carbonochloridic acid, hexadecyl ester · Chloroformic Acid Cetyl Ester · n-hexadecyl chloroformate · WRC65MY1ID · palmityloxycarbonyl chloride · EINECS 247-578-2 · NSC 137911 · NSC-137911 · EC 247-578-2 · FORMIC ACID, CHLORO-, HEXADECYL ESTER · RefChem:575378
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/97633
  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)
Cetyl chloroformate (CAS 26272-90-2), C17H33ClO2 - 3D ball-and-stick molecular model, engraved element symbols (C H Cl O), MolGod STL previewDownload image

MG-STL-26272-90-2-ENGRAVED · 592,932 △ · 28 MB · SHA-256 ffb26f57888ac1e1

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Cetyl chloroformate (CAS 26272-90-2), C17H33ClO2 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-26272-90-2-NORMAL · 22,048 △ · 1 MB · SHA-256 036a2753be306d20

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Model
Cetyl chloroformate · 26272-90-2
InChIKey
HOQUWXSARQBQCW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Cetyl chloroformate (CAS 26272-90-2)
License & provenance record
Cetyl chloroformate (CAS 26272-90-2) →
MolGod molecule record
Cetyl chloroformate →
Source data
PubChem CID 97633 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
036a2753be306d202ef2d1f4ca9a37b3a56c24685464c55add51006402e6f0c4
MD5 (STL)
a6554c062e70c28efa8b0a7e314a5535
Model identifier
MG-STL-26272-90-2
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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