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5-Bromopentyl Acetate
CAS: 15848-22-3 | C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15848-22-3
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
5-Bromopentyl Acetate
1-Pentanol, 5-bromo-, 1-acetate
1-Pentanol, 5-bromo-, acetate
5-Bromopentyl acetate
5-Bromo-1-acetoxypentane
1-Acetoxy-5-bromopentane
5-Bromo-1-pentanol acetate
Identifiers:
SMILES:
CC(=O)OCCCCCBr
InChI:
InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
Key Properties
Boiling Point
109-110 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.32 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 | 209.08 g/mol | CAS Common Chemistry |
| 209.083 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3186 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 109-110 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIHJLQWUVZUKCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromopentyl 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 | 2.1147 | RDKit |
| Molar Refractivity | 44.27800000000002 | RDKit |
