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Molecule
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 Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
503-74-2
SMILES
CC(C)CC(=O)O
InChI Key
GWYFCOCPABKNJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Names and Synonyms
- 3-Methylbutanoic Acid Synonym
- Butanoic acid, 3-methyl- Synonym
- Isovaleric acid Synonym
- 3-Methylbutanoic acid Synonym
- Acetic acid, isopropyl- Synonym
- Delphinic acid Synonym
- Isopropylacetic acid Synonym
- β-Methylbutyric acid Synonym
- Isopentanoic acid Synonym
- 3-Methylbutyric acid Synonym
- 3-Methylbutyrate Synonym
- 3-Methyl-n-butyric acid Synonym
- Isovalerianic acid Synonym
- NSC 62783 Synonym
- 3-Methyl-1-butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.133 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.931 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylbutanoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.3 °C | CAS Common Chemistry |
| Name | Isovaleric acid | CAS Common Chemistry |
| 3-Methylbutanoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | 1.1171 | RDKit |
| Molar Refractivity | 27.090799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
| Boiling Point | 176.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 102.13 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
