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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 Weight:
116.15999999999998 g/mol
Names and Synonyms:
2-Methylvaleric Acid
NSC 8406
(±)-2-Methylpentanoic acid
DL-2-Methylpentanoic acid
2-Methyl-n-valeric acid
2-Pentanecarboxylic acid
2-Methylvaleric acid
α-Methylvaleric acid
Methylpropylacetic acid
2-Methylpentanoic acid
Valeric acid, α-methyl-
Valeric acid, 2-methyl-
Pentanoic acid, 2-methyl-
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)
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 | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 196.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)CCC None | Legacy Database |
| cas-density | 0.920 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=OVBFMEVBMNZIBR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120.6-122.4 °C None | Legacy Database |
| cas-name | 2-Methylvaleric acid None | Legacy Database |
| LogP | 1.5072 | 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 | 3 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 | 31.70779999999998 | RDKit |
