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Molecule
Isoprenol
CAS: 763-32-6 · C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 763-32-6
- Molecular Formula
- C5H10O
- Molecular Mass
- 86.13 g/mol
Identifiers
CAS Registry Number
763-32-6
SMILES
C=C(C)CCO
InChI Key
CPJRRXSHAYUTGL-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
Names and Synonyms
- Isoprenol Common Name
- 3-Buten-1-ol, 3-methyl- Synonym
- 3-Methyl-3-buten-1-ol Synonym
- 3-Isopentenyl alcohol Synonym
- 2-Methyl-1-buten-4-ol Synonym
- Isobutenylcarbinol Synonym
- Isopropenylethyl alcohol Synonym
- Methallylcarbinol Synonym
- 3-Methylenebutan-1-ol Synonym
- 3-Methyl-3-butenol Synonym
- 2-Methyl-4-hydroxy-1-butene Synonym
- Isoprenol Synonym
- 3-Methyl-3-butene-1-ol Synonym
- 4-Hydroxy-2-methyl-1-butene Synonym
- NSC 122673 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.134 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8509 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoprenol | CAS Common Chemistry |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPJRRXSHAYUTGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-3-buten-1-ol | CAS Common Chemistry |
| Isoprenol | 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 | 0.9448999999999999 | RDKit |
| 0.9449 | RDKit | |
| Molar Refractivity | 26.51679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 86.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 86.13 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O.
