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Molecule
1-Butanol, 4-Bromo-, 1-Acetate
CAS: 4753-59-7 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4753-59-7
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
4753-59-7
SMILES
CC(=O)OCCCCBr
InChI Key
UOABIRUEGSGTSA-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
Names and Synonyms
- 1-Butanol, 4-Bromo-, 1-Acetate Synonym
- 4-Acetoxy-1-bromobutane Synonym
- 1-Butanol, 4-bromo-, 1-acetate Synonym
- 1-Butanol, 4-bromo-, acetate Synonym
- 4-Bromobutyl acetate Synonym
- 4-Acetoxybutyl bromide Synonym
- 1-Acetoxy-4-bromobutane Synonym
- 4-Bromo-1-butyl acetate Synonym
- 4-Bromo-1-acetoxybutane Synonym
- 4-Bromo-1-butanol acetate Synonym
- NSC 33919 Synonym
- Acetic acid 4-bromobutyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.056 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3771 g/cm3 @ 19.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOABIRUEGSGTSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanol, 4-bromo-, 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 | 1.7246 | RDKit |
| Molar Refractivity | 39.66100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 193.994241692 g/mol | RDKit |
| Boiling Point | 95-96 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 195.06 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
