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Heptyl Carbonochloridate
CAS: 33758-34-8 | C8H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33758-34-8
Molecular Formula:
C8H15ClO2
Molecular Mass:
178.66 g/mol
Names and Synonyms:
Heptyl Carbonochloridate
Carbonochloridic acid, heptyl ester
Formic acid, chloro-, heptyl ester
Heptyl carbonochloridate
Heptyl chloroformate
n-Heptyl chloroformate
1-Heptyl chloroformate
Heptyl chlorocarbonate
Identifiers:
SMILES:
CCCCCCCOC(=O)Cl
InChI:
InChI=1S/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3
Key Properties
Boiling Point
60-62 °C @ Press: 4 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 | 178.66 g/mol | CAS Common Chemistry |
| 178.659 g/mol | RDKit | |
| 178.0760574 g/mol | RDKit | |
| Boiling Point | 60-62 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SATRZZYUXUGZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptyl carbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.332200000000002 | RDKit |
| Molar Refractivity | 45.96000000000002 | RDKit |
