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1-Butanol, 4-Chloro-, 1-Acetate
CAS: 6962-92-1 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6962-92-1
Molecular Formula:
C6H11ClO2
Molecular Mass:
150.61 g/mol
Names and Synonyms:
1-Butanol, 4-Chloro-, 1-Acetate
1-Butanol, 4-chloro-, 1-acetate
1-Butanol, 4-chloro-, acetate
4-Chlorobutyl acetate
δ-Chlorobutyl acetate
1-Chloro-4-acetoxybutane
1-Acetoxy-4-chlorobutane
NSC 53492
NSC 54074
Acetic acid 4-chlorobutyl ester
Identifiers:
SMILES:
CC(=O)OCCCCCl
InChI:
InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
Key Properties
Boiling Point
87 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.10 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 | 150.61 g/mol | CAS Common Chemistry |
| 150.60500000000002 g/mol | RDKit | |
| 150.044757272 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1024 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 87 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYLDCZJUHYVOAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanol, 4-chloro-, 1-acetate | 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 | 1.5685 | RDKit |
| Molar Refractivity | 36.587 | RDKit |
