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Molecule
4-Methyl-2-Pentanol
CAS: 108-11-2 · C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-11-2
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
108-11-2
SMILES
CC(C)CC(C)O
InChI Key
WVYWICLMDOOCFB-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
Names and Synonyms
- 4-Methyl-2-Pentanol Systematic Name
- 2-Pentanol, 4-methyl- Synonym
- 4-Methyl-2-pentanol Synonym
- 3-MIC Synonym
- Isobutylmethylmethanol Synonym
- MAOH Synonym
- 2-Methyl-4-pentanol Synonym
- MIBC Synonym
- MIC Synonym
- Methylisobutylcarbinol Synonym
- Isobutylmethylcarbinol Synonym
- 4-Methyl-2-pentyl alcohol Synonym
- 1,3-Dimethyl-1-butanol Synonym
- 4-Methyl-2-amyl alcohol Synonym
- dl-Methylisobutylcarbinol Synonym
- (±)-4-Methyl-2-pentanol Synonym
- NSC 9384 Synonym
- 1,3-Dimethylbutyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999998 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8075 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methyl-2-pentanol | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVYWICLMDOOCFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | 4-Methyl-2-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.4133 | RDKit |
| Molar Refractivity | 31.135799999999982 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 | 133 °C @ 760 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 |
|---|
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 = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
