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Molecule
2-Methyl-3-Hexanol
CAS: 617-29-8 · C7H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 617-29-8
- Molecular Formula
- C7H16O
- Molecular Mass
- 116.20 g/mol
Identifiers
CAS Registry Number
617-29-8
SMILES
CCCC(O)C(C)C
InChI Key
RGRUUTLDBCWYBL-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3
Names and Synonyms
- 2-Methyl-3-Hexanol Synonym
- 3-Hexanol, 2-methyl- Synonym
- 2-Methyl-3-hexanol Synonym
- 1-Isopropyl-1-butanol Synonym
- 5-Methyl-4-hexanol Synonym
- 2-Methyl-3-hexyl alcohol Synonym
- (±)-2-Methyl-3-hexanol Synonym
- NSC 91501 Synonym
- 1-Isopropylbutyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 141 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CCC)C(C)C | CAS Common Chemistry |
| Molecular Mass | 116.20 g/mol | CAS Common Chemistry |
| 116.20399999999998 g/mol | RDKit | |
| 116.204 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8303 g/cm3 @ 11 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGRUUTLDBCWYBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-hexanol | 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 | 20.23 Ų | RDKit |
| LogP | 1.8034 | RDKit |
| Molar Refractivity | 35.75279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
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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MW = 116.20 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O.
