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Molecule
3-Methyl-1-Penten-3-Ol
CAS: 918-85-4 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 918-85-4
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
918-85-4
SMILES
C=CC(C)(O)CC
InChI Key
HFYAEUXHCMTPOL-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
Names and Synonyms
- 3-Methyl-1-Penten-3-Ol Synonym
- 1-Penten-3-ol, 3-methyl- Synonym
- 3-Methyl-1-penten-3-ol Synonym
- 3-Hydroxy-3-methyl-1-pentene Synonym
- Methylethylvinylcarbinol Synonym
- 3-Methyl-1-pentene-3-ol Synonym
- 1-Ethyl-1-methylallyl alcohol Synonym
- (±)-3-Methylpent-1-en-3-ol Synonym
- NSC 128156 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8378 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 115-140 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFYAEUXHCMTPOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-penten-3-ol | 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 | 1.3334 | RDKit |
| Molar Refractivity | 31.111799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 100.16 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
