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 Mass:
88.11 g/mol
Names and Synonyms:
Butyric Acid
Butanoic acid
Butyric acid
n-Butyric acid
Ethylacetic acid
1-Propanecarboxylic acid
Propylformic acid
n-Butanoic acid
Honey robber
NSC 8415
Identifiers:
SMILES:
CCCC(=O)O
InChI:
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Key Properties
Boiling Point
165.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-7.9 °C
CAS Common Chemistry
Density
0.96 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.10599999999998 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9577 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyric_acid | CAS Common Chemistry |
| Boiling Point | 165.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.9 °C | CAS Common Chemistry |
| Name | Butyric acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8711 | RDKit |
| Molar Refractivity | 22.543799999999994 | RDKit |
