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Molecule
1-Pentanol, 5-Chloro-, 1-Acetate
CAS: 20395-28-2 · C7H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20395-28-2
- Molecular Formula
- C7H13ClO2
- Molecular Mass
- 164.63 g/mol
Identifiers
CAS Registry Number
20395-28-2
SMILES
CC(=O)OCCCCCCl
InChI Key
ZCYVIAZIVJNAMO-UHFFFAOYSA-N
InChI
InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
Names and Synonyms
- 1-Pentanol, 5-Chloro-, 1-Acetate Synonym
- 1-Pentanol, 5-chloro-, 1-acetate Synonym
- 1-Pentanol, 5-chloro-, acetate Synonym
- 5-Chloropentyl acetate Synonym
- 5-Chloro-1-amyl acetate Synonym
- 5-Chloro-1-acetoxypentane Synonym
- 5-Chloro-1-pentanol acetate Synonym
- 5-Chloro-1-pentyl acetate Synonym
- 1-Acetoxy-5-chloropentane Synonym
- NSC 76003 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 | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0648 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCYVIAZIVJNAMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pentanol, 5-chloro-, 1-acetate | 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 | 1.9586 | RDKit |
| Molar Refractivity | 41.204000000000015 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 | 103 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 164.63 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13ClO2.
