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Molecule
Pentyl Chloroformate
CAS: 638-41-5 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-41-5
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
638-41-5
SMILES
CCCCCOC(=O)Cl
InChI Key
XHRRYUDVWPPWIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
Names and Synonyms
- Pentyl Chloroformate Common Name
- Carbonochloridic acid, pentyl ester Synonym
- Formic acid, chloro-, pentyl ester Synonym
- Pentyl chloroformate Synonym
- Chloroformic acid amyl ester Synonym
- Amyl chloroformate Synonym
- n-Pentyl chloroformate Synonym
- Pentyloxycarbonyl chloride Synonym
- NSC 7913 Synonym
- Chloroformic acid pentyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.61 g/mol | CAS Common Chemistry |
| 150.605 g/mol | RDKit | |
| 150.602 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHRRYUDVWPPWIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5520000000000005 | RDKit |
| 2.552 | RDKit | |
| Molar Refractivity | 36.726 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 150.044757272 g/mol | RDKit |
| Boiling Point | 68-70 °C @ 25-28 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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MW = 150.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
