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Carbonochloridic Acid, Dodecyl Ester
CAS: 24460-74-0 | C13H25ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24460-74-0
Molecular Formula:
C13H25ClO2
Molecular Mass:
248.79 g/mol
Names and Synonyms:
Carbonochloridic Acid, Dodecyl Ester
Carbonochloridic acid, dodecyl ester
Formic acid, chloro-, dodecyl ester
Lauryl chloroformate
Dodecyl chloroformate
n-Dodecyl chloroformate
Dodecyloxycarbonyl chloride
Dodecyl carbonochloridate
Identifiers:
SMILES:
CCCCCCCCCCCCOC(=O)Cl
InChI:
InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3
Key Properties
Boiling Point
176-178 °C @ Press: 1.5 Torr
CAS Common Chemistry
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 | 248.79 g/mol | CAS Common Chemistry |
| 248.79399999999995 g/mol | RDKit | |
| 248.15430772 g/mol | RDKit | |
| Boiling Point | 176-178 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFPOMDNRTZLRMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonochloridic acid, dodecyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.2827000000000055 | RDKit |
| Molar Refractivity | 69.04500000000006 | RDKit |
