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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
Names and Synonyms:
Hexadecyl Carbonochloridate
Carbonochloridic acid, hexadecyl ester
Formic acid, chloro-, hexadecyl ester
Hexadecyl carbonochloridate
Cetyl chloroformate
Chloroformic acid cetyl ester
Hexadecyl chloroformate
Palmityloxycarbonyl chloride
n-Hexadecyl chloroformate
NSC 137911
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCOC(=O)Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.90 g/mol | CAS Common Chemistry |
| 304.90199999999993 g/mol | RDKit | |
| 304.216907976 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 87.51300000000008 | RDKit |
