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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
Names and Synonyms:
Isoprenol
3-Buten-1-ol, 3-methyl-
3-Methyl-3-buten-1-ol
3-Isopentenyl alcohol
2-Methyl-1-buten-4-ol
Isobutenylcarbinol
Isopropenylethyl alcohol
Methallylcarbinol
3-Methylenebutan-1-ol
3-Methyl-3-butenol
2-Methyl-4-hydroxy-1-butene
Isoprenol
3-Methyl-3-butene-1-ol
4-Hydroxy-2-methyl-1-butene
NSC 122673
Identifiers:
SMILES:
C=C(C)CCO
InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Melting Point
128-129 °C
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.07316494 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8509 g/cm3 @ Temp: 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 |
| Melting Point | 128-129 °C | 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 |
| Molar Refractivity | 26.51679999999999 | RDKit |
