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Molecule
3-Methyl-1-Pentanol
CAS: 589-35-5 · C6H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-35-5
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
589-35-5
SMILES
CCC(C)CCO
InChI Key
IWTBVKIGCDZRPL-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
Names and Synonyms
- 3-Methyl-1-Pentanol Systematic Name
- 1-Pentanol, 3-methyl- Synonym
- 3-Methyl-1-pentanol Synonym
- 2-Ethyl-4-butanol Synonym
- 3-Ethyl-1-butanol Synonym
- 3-Methylpentanol Synonym
- (DL)-3-Methylpentyl alcohol Synonym
- (±)-3-Methyl-1-pentanol Synonym
- NSC 9466 Synonym
- 3-Ethylbutanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.822 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methyl-1-pentanol | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWTBVKIGCDZRPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.4149 | RDKit |
| Molar Refractivity | 31.15779999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
| Boiling Point | 72 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| 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 = 102.18 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
