Back to Search
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 Weight:
86.13399999999999 g/mol
Names and Synonyms:
Isoprenol
Common Name
NSC 122673
Synonym
4-Hydroxy-2-methyl-1-butene
Synonym
3-Methyl-3-butene-1-ol
Synonym
Isoprenol
Synonym
2-Methyl-4-hydroxy-1-butene
Synonym
3-Methyl-3-butenol
Synonym
3-Methylenebutan-1-ol
Synonym
Methallylcarbinol
Synonym
Isopropenylethyl alcohol
Synonym
Isobutenylcarbinol
Synonym
2-Methyl-1-buten-4-ol
Synonym
3-Isopentenyl alcohol
Synonym
3-Methyl-3-buten-1-ol
Synonym
3-Buten-1-ol, 3-methyl-
Synonym
Identifiers:
SMILES:
C=C(C)CCO
InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoprenol None | Legacy Database |
| cas-boiling-point | 132 °C None | Legacy Database |
| cas-canonical-smile | OCCC(=C)C None | Legacy Database |
| cas-density | 0.8509 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CPJRRXSHAYUTGL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128-129 °C None | Legacy Database |
| cas-name | 3-Methyl-3-buten-1-ol None | Legacy Database |
| wikipedia-name | Isoprenol None | Legacy Database |
| LogP | 0.9448999999999999 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.51679999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |