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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
Names and Synonyms:
Caproic Acid
Hexanoic acid
NSC 35598
NSC 8266
NAA 60
Butylacetic acid
Caproic acid
Capronic acid
n-Hexoic acid
n-Hexanoic acid
Pentylformic acid
n-Caproic acid
n-Hexylic acid
1-Pentanecarboxylic acid
Hexoic acid
1-Hexanoic acid
Hexylic acid
Identifiers:
SMILES:
CCCCCC(=O)O
InChI:
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Key Properties
Boiling Point
205.8 °C
CAS Common Chemistry
Melting Point
-3.4 °C
CAS Common Chemistry
Density
0.93 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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.929 g/cm3 @ Temp: 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 |
| Molar Refractivity | 31.77779999999998 | RDKit |
