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Molecule
Hexyl Chloroformate
CAS: 6092-54-2 · C7H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6092-54-2
- Molecular Formula
- C7H13ClO2
- Molecular Mass
- 164.63 g/mol
Identifiers
CAS Registry Number
6092-54-2
SMILES
CCCCCCOC(=O)Cl
InChI Key
KIWBRXCOTCXSSZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
Names and Synonyms
- Hexyl Chloroformate Common Name
- Carbonochloridic acid, hexyl ester Synonym
- Formic acid, chloro-, hexyl ester Synonym
- Hexyl alcohol, chloroformate Synonym
- Hexyl chloroformate Synonym
- Chloroformic acid n-hexyl ester Synonym
- Hexyl chlorocarbonate Synonym
- n-Hexyl chloroformate Synonym
- Hexyloxycarbonyl chloride Synonym
- Hexyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.63 g/mol | CAS Common Chemistry |
| 164.632 g/mol | RDKit | |
| 164.629 g/mol | chempirical lib | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.007 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)OCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIWBRXCOTCXSSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9421000000000017 | RDKit |
| 2.9421 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 41.34300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 164.060407336 g/mol | RDKit |
| Boiling Point | 60-61 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 164.63 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13ClO2.
