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Molecule
Carbonochloridic Acid, Dodecyl Ester
CAS: 24460-74-0 · C13H25ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24460-74-0
- Molecular Formula
- C13H25ClO2
- Molecular Mass
- 248.79 g/mol
Identifiers
CAS Registry Number
24460-74-0
SMILES
CCCCCCCCCCCCOC(=O)Cl
InChI Key
AFPOMDNRTZLRMD-UHFFFAOYSA-N
InChI
InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3
Names and Synonyms
- Carbonochloridic Acid, Dodecyl Ester Synonym
- Carbonochloridic acid, dodecyl ester Synonym
- Formic acid, chloro-, dodecyl ester Synonym
- Lauryl chloroformate Synonym
- Dodecyl chloroformate Synonym
- n-Dodecyl chloroformate Synonym
- Dodecyloxycarbonyl chloride Synonym
- Dodecyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.79 g/mol | CAS Common Chemistry |
| 248.79399999999995 g/mol | RDKit | |
| 248.794 g/mol | RDKit | |
| 248.791 g/mol | chempirical lib | |
| 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 |
| 5.2827 | RDKit | |
| 5.0 | chempirical lib | |
| Molar Refractivity | 69.04500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 248.15430772 g/mol | RDKit |
| Boiling Point | 176-178 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 248.79 g/mol. Edit any field — others recompute live.
