Back to Search
Butyric Acid
CAS: 107-92-6 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-92-6
Molecular Formula:
C4H8O2
Molecular Weight:
88.10599999999998 g/mol
Names and Synonyms:
Butyric Acid
Common Name
NSC 8415
Synonym
Honey robber
Synonym
n-Butanoic acid
Synonym
Propylformic acid
Synonym
1-Propanecarboxylic acid
Synonym
Ethylacetic acid
Synonym
n-Butyric acid
Synonym
Butyric acid
Synonym
Butanoic acid
Synonym
Identifiers:
SMILES:
CCCC(=O)O
InChI:
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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 | 88.11 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butyric_acid None | Legacy Database |
| cas-boiling-point | 165.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC None | Legacy Database |
| cas-density | 0.9577 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.9 °C None | Legacy Database |
| cas-name | Butyric acid None | Legacy Database |
| wikipedia-name | Butyric acid None | Legacy Database |
| LogP | 0.8711 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.10599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 22.543799999999994 | RDKit |