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Molecule
Isoamyl Alcohol
CAS: 123-51-3 · C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-51-3
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
123-51-3
SMILES
CC(C)CCO
InChI Key
PHTQWCKDNZKARW-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- Isoamyl Alcohol Common Name
- 1-Butanol, 3-methyl- Synonym
- Isopentyl alcohol Synonym
- 3-Methyl-1-butanol Synonym
- Isoamyl alcohol Synonym
- Isoamylol Synonym
- Isopentanol Synonym
- 2-Methyl-4-butanol Synonym
- Isobutyl carbinol Synonym
- iso-Amyl alcohol Synonym
- iso-Pentanol Synonym
- 3-Methylbutyl alcohol Synonym
- NSC 1029 Synonym
- NSC 7905 Synonym
- 3-Methylbutane-1-ol 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 |
| 0.813 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoamyl_alcohol | CAS Common Chemistry |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -117.2 °C | CAS Common Chemistry |
| Name | Isoamyl alcohol | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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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Quick conversion
MW = 88.15 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
