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Molecule
Hexadecyl Carbonochloridate
CAS: 26272-90-2 · C17H33ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26272-90-2
- Molecular Formula
- C17H33ClO2
- Molecular Mass
- 304.90 g/mol
Identifiers
CAS Registry Number
26272-90-2
SMILES
CCCCCCCCCCCCCCCCOC(=O)Cl
InChI Key
HOQUWXSARQBQCW-UHFFFAOYSA-N
InChI
InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3
Names and Synonyms
- Hexadecyl Carbonochloridate Synonym
- Carbonochloridic acid, hexadecyl ester Synonym
- Formic acid, chloro-, hexadecyl ester Synonym
- Hexadecyl carbonochloridate Synonym
- Cetyl chloroformate Synonym
- Chloroformic acid cetyl ester Synonym
- Hexadecyl chloroformate Synonym
- Palmityloxycarbonyl chloride Synonym
- n-Hexadecyl chloroformate Synonym
- NSC 137911 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.90 g/mol | CAS Common Chemistry |
| 304.90199999999993 g/mol | RDKit | |
| 304.902 g/mol | RDKit | |
| 304.899 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOQUWXSARQBQCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexadecyl carbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.843100000000007 | RDKit |
| 6.8431 | RDKit | |
| 6.56 | chempirical lib | |
| Molar Refractivity | 87.51300000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 304.216907976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 304.90 g/mol. Edit any field — others recompute live.
