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3-Methylbutanoic Acid
CAS: 503-74-2 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-74-2
Molecular Formula:
C5H10O2
Molecular Weight:
102.13299999999998 g/mol
Names and Synonyms:
3-Methylbutanoic Acid
Butanoic acid, 3-methyl-
Isovaleric acid
3-Methylbutanoic acid
Acetic acid, isopropyl-
Delphinic acid
Isopropylacetic acid
β-Methylbutyric acid
Isopentanoic acid
3-Methylbutyric acid
3-Methylbutyrate
3-Methyl-n-butyric acid
Isovalerianic acid
NSC 62783
3-Methyl-1-butanoic acid
Identifiers:
SMILES:
CC(C)CC(=O)O
InChI:
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
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 | 102.13 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylbutanoic_acid None | Legacy Database |
| cas-boiling-point | 176.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CC(C)C None | Legacy Database |
| cas-density | 0.931 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -29.3 °C None | Legacy Database |
| cas-name | Isovaleric acid None | Legacy Database |
| wikipedia-name | 3-Methylbutanoic acid None | Legacy Database |
| LogP | 1.1171 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 27.090799999999987 | RDKit |
