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Molecule
(3S)-3-Methylpentanoic Acid
CAS: 1730-92-3 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1730-92-3
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
1730-92-3
SMILES
CC[C@H](C)CC(=O)O
InChI Key
IGIDLTISMCAULB-YFKPBYRVSA-N
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
Names and Synonyms
- (3S)-3-Methylpentanoic Acid Synonym
- Pentanoic acid, 3-methyl-, (3S)- Synonym
- Valeric acid, 3-methyl-, (S)-(+)- Synonym
- Pentanoic acid, 3-methyl-, (S)- Synonym
- (3S)-3-Methylpentanoic acid Synonym
- (+)-3-Methylvaleric acid Synonym
- (S)-3-Methylpentanoic acid Synonym
- (+)-3-Methylpentanoic acid Synonym
- (S)-(+)-3-Methylvaleric acid Synonym
- (S)-3-Methylvaleric acid Synonym
- (3S)-3-Methylpentanoic 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9735 g/cm3 @ 30 °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)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IGIDLTISMCAULB-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (3S)-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 | 100-103 °C @ 12.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 116.16 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
