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4-Methylpentanoic Acid
CAS: 646-07-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-07-1
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
4-Methylpentanoic Acid
Pentanoic acid, 4-methyl-
Valeric acid, 4-methyl-
4-Methylpentanoic acid
Isocaproic acid
4-Methylvaleric acid
4,4-Dimethylbutanoic acid
Isobutylacetic acid
Isohexanoic acid
Isohexoic acid
NSC 4126
Identifiers:
SMILES:
CC(C)CCC(=O)O
InChI:
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Key Properties
Boiling Point
200.5 °C
CAS Common Chemistry
Melting Point
-33 °C
CAS Common Chemistry
Density
0.94 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 | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9392 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylpentanoic_acid | CAS Common Chemistry |
| Boiling Point | 200.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FGKJLKRYENPLQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33 °C | CAS Common Chemistry |
| Name | Isocaproic acid | CAS Common Chemistry |
| 4-Methylpentanoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5072 | RDKit |
| Molar Refractivity | 31.70779999999998 | RDKit |
