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Molecule
Caproic Acid
CAS: 142-62-1 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142-62-1
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
142-62-1
SMILES
CCCCCC(=O)O
InChI Key
FUZZWVXGSFPDMH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Names and Synonyms
- Caproic Acid Common Name
- Hexanoic acid Synonym
- NSC 35598 Synonym
- NSC 8266 Synonym
- NAA 60 Synonym
- Butylacetic acid Synonym
- Caproic acid Synonym
- Capronic acid Synonym
- n-Hexoic acid Synonym
- n-Hexanoic acid Synonym
- Pentylformic acid Synonym
- n-Caproic acid Synonym
- n-Hexylic acid Synonym
- 1-Pentanecarboxylic acid Synonym
- Hexoic acid Synonym
- 1-Hexanoic acid Synonym
- Hexylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.929 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caproic_acid | CAS Common Chemistry |
| Boiling Point | 205.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3.4 °C | CAS Common Chemistry |
| Name | Hexanoic acid | CAS Common Chemistry |
| Caproic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6513 | RDKit |
| 1.71 | chempirical lib | |
| Molar Refractivity | 31.77779999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
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
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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Quick conversion
MW = 116.16 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
