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Molecule
(S)-2-Methyl-1-Butanol
CAS: 1565-80-6 · C5H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1565-80-6
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
1565-80-6
SMILES
CC[C@H](C)CO
InChI Key
QPRQEDXDYOZYLA-YFKPBYRVSA-N
InChI
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
Names and Synonyms
- (S)-2-Methyl-1-Butanol Synonym
- 1-Butanol, 2-methyl-, (2S)- Synonym
- 1-Butanol, 2-methyl-, (S)- Synonym
- 1-Butanol, 2-methyl-, l- Synonym
- 1-Butanol, 2-methyl-, (S)-(-)- Synonym
- (2S)-2-Methyl-1-butanol Synonym
- (S)-(-)-2-Methyl-1-butanol Synonym
- (S)-2-Methyl-1-butanol Synonym
- (-)-2-Methyl-1-butanol Synonym
- (-)-(S)-2-Methyl-1-butanol Synonym
- D-(-)-2-Methyl-1-butanol Synonym
- (S)-(-)-2-Methylbutanol Synonym
- (2S)-2-Methylbutan-1-ol Synonym
- (-)-2-Methylbutanol Synonym
- (2S)-2-Methyl-1-butanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8279 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QPRQEDXDYOZYLA-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | (S)-2-Methyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0248 | RDKit |
| Molar Refractivity | 26.54079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
| Boiling Point | 103-104 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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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MW = 88.15 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
