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1-Pentanol, 5-Chloro-, 1-Acetate
CAS: 20395-28-2 | C7H13ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20395-28-2
Molecular Formula:
C7H13ClO2
Molecular Mass:
164.63 g/mol
Names and Synonyms:
1-Pentanol, 5-Chloro-, 1-Acetate
1-Pentanol, 5-chloro-, 1-acetate
1-Pentanol, 5-chloro-, acetate
5-Chloropentyl acetate
5-Chloro-1-amyl acetate
5-Chloro-1-acetoxypentane
5-Chloro-1-pentanol acetate
5-Chloro-1-pentyl acetate
1-Acetoxy-5-chloropentane
NSC 76003
Identifiers:
SMILES:
CC(=O)OCCCCCCl
InChI:
InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
Key Properties
Boiling Point
103 °C @ Press: 18 Torr
CAS Common Chemistry
Density
1.06 g/cm³
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 | 164.63 g/mol | CAS Common Chemistry |
| 164.632 g/mol | RDKit | |
| 164.060407336 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0648 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 103 °C @ Press: 18 Torr | 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 | RDKit |
