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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 Weight:
116.15999999999998 g/mol
Names and Synonyms:
Caproic Acid
Caproic acid
Capronic acid
Hexylic acid
1-Hexanoic acid
Hexoic acid
1-Pentanecarboxylic acid
n-Hexylic acid
n-Caproic acid
Pentylformic acid
n-Hexanoic acid
n-Hexoic acid
Butylacetic acid
NAA 60
NSC 8266
NSC 35598
Hexanoic acid
Identifiers:
SMILES:
CCCCCC(=O)O
InChI:
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Caproic_acid None | Legacy Database |
| cas-boiling-point | 205.8 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCC None | Legacy Database |
| cas-density | 0.929 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -3.4 °C None | Legacy Database |
| cas-name | Hexanoic acid None | Legacy Database |
| wikipedia-name | Caproic acid None | Legacy Database |
| LogP | 1.6513 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.77779999999998 | RDKit |
