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2-Methylvaleric Acid
CAS: 97-61-0 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-61-0
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
2-Methylvaleric Acid
Pentanoic acid, 2-methyl-
Valeric acid, 2-methyl-
Valeric acid, α-methyl-
2-Methylpentanoic acid
Methylpropylacetic acid
α-Methylvaleric acid
2-Methylvaleric acid
2-Pentanecarboxylic acid
2-Methyl-n-valeric acid
DL-2-Methylpentanoic acid
(±)-2-Methylpentanoic acid
NSC 8406
Identifiers:
SMILES:
CCCC(C)C(=O)O
InChI:
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Key Properties
Boiling Point
196.5 °C
CAS Common Chemistry
Melting Point
120.6-122.4 °C
CAS Common Chemistry
Density
0.92 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 | 0.92 g/cm³ | CAS Common Chemistry |
| 0.920 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 196.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OVBFMEVBMNZIBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120.6-122.4 °C | CAS Common Chemistry |
| Name | 2-Methylvaleric 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 |
