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Molecule
6-Bromohexanoic Acid
CAS: 4224-70-8 · C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4224-70-8
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
4224-70-8
SMILES
O=C(O)CCCCCBr
InChI Key
NVRVNSHHLPQGCU-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Names and Synonyms
- 6-Bromohexanoic Acid Systematic Name
- Hexanoic acid, 6-bromo- Synonym
- 6-Bromohexanoic acid Synonym
- ω-Bromohexanoic acid Synonym
- 6-Bromocaproic acid 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 | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4157 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NVRVNSHHLPQGCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 6-Bromohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0263 | RDKit |
| Molar Refractivity | 39.89780000000001 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 | 165-170 °C @ 20 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; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
