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Molecule
Methyl 5-Bromopentanoate
CAS: 5454-83-1 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5454-83-1
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
5454-83-1
SMILES
COC(=O)CCCCBr
InChI Key
RAVVJKCSZXAIQP-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
Names and Synonyms
- Methyl 5-Bromopentanoate Common Name
- Pentanoic acid, 5-bromo-, methyl ester Synonym
- Valeric acid, 5-bromo-, methyl ester Synonym
- Methyl 5-bromopentanoate Synonym
- Methyl 5-bromovalerate Synonym
- Methyl ω-bromopentanoate Synonym
- 5-Bromovaleric acid methyl ester Synonym
- Methyl δ-bromovalerate Synonym
- NSC 23228 Synonym
- 5-Bromopentanoic acid methyl ester Synonym
- Methyl 5-bromobutanoate 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 | |
| Canonical SMILES | O=C(OC)CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAVVJKCSZXAIQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-bromopentanoate | 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 | 101.5 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
