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Molecule
3-Methylpentanoic Acid
CAS: 105-43-1 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-43-1
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
105-43-1
SMILES
CCC(C)CC(=O)O
InChI Key
IGIDLTISMCAULB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Names and Synonyms
- 3-Methylpentanoic Acid Systematic Name
- Pentanoic acid, 3-methyl- Synonym
- Valeric acid, 3-methyl- Synonym
- Valeric acid, β-methyl- Synonym
- 3-Methylpentanoic acid Synonym
- β-Methylvaleric acid Synonym
- 3-Methylvaleric acid Synonym
- 3-Methyl-n-valeric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9262 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IGIDLTISMCAULB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.6 °C | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
| Boiling Point | 193-196 °C @ 743 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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MW = 116.16 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
