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Molecule
3-Methyl-2-Butanol
CAS: 598-75-4 · C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-75-4
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
598-75-4
SMILES
CC(C)C(C)O
InChI Key
MXLMTQWGSQIYOW-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
Names and Synonyms
- 3-Methyl-2-Butanol Synonym
- 2-Butanol, 3-methyl- Synonym
- 1,2-Dimethyl-1-propanol Synonym
- (±)-3-Methyl-2-butanol Synonym
- (±)-2-Methyl-3-Butanol Synonym
- NSC 71162 Synonym
- 1,2-Dimethylpropyl alcohol Synonym
- 3-Methyl-2-butanol Synonym
- sec-Isoamyl alcohol Synonym
- Methylisopropylcarbinol Synonym
- 1,2-Dimethylpropanol Synonym
- 2-Methyl-3-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 | 0.81 g/cm³ | CAS Common Chemistry |
| 0.810 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methyl-2-butanol | CAS Common Chemistry |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.0-92.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0231999999999999 | RDKit |
| 1.0232 | RDKit | |
| Molar Refractivity | 26.518799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
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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| 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 = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
