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Molecule
3-Chloropropyl Acetate
CAS: 628-09-1 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-09-1
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
628-09-1
SMILES
CC(=O)OCCCCl
InChI Key
KPOHQIPNNIMWRL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
Names and Synonyms
- 3-Chloropropyl Acetate Synonym
- 1-Propanol, 3-chloro-, 1-acetate Synonym
- 1-Propanol, 3-chloro-, acetate Synonym
- 3-Chloropropyl acetate Synonym
- γ-Chloropropyl acetate Synonym
- 3-Acetoxypropyl chloride Synonym
- 3-Chloro-1-propyl acetate Synonym
- Acetic acid 3-chloropropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.57800000000003 g/mol | RDKit | |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1150 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPOHQIPNNIMWRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloropropyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1784000000000001 | RDKit |
| 1.1784 | RDKit | |
| Molar Refractivity | 31.969999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
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 = 136.58 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
