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3-Buten-2-Ol
CAS: 598-32-3 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-32-3
Molecular Formula:
C4H8O
Molecular Mass:
72.11 g/mol
Names and Synonyms:
3-Buten-2-Ol
3-Buten-2-ol
3-Hydroxy-1-butene
1-Buten-3-ol
1-Methyl-2-propen-1-ol
Methylvinylcarbinol
1-Methyl-2-propenol
1-Methylallyl alcohol
α-Methylallyl alcohol
2-Hydroxy-3-butene
(±)-3-Buten-2-ol
Racemic-3-buten-2-ol
NSC 17481
1-Methylprop-2-enyl alcohol
Identifiers:
SMILES:
C=CC(C)O
InChI:
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
Key Properties
Boiling Point
96-97 °C @ Press: 756 Torr
CAS Common Chemistry
Melting Point
59-59.5 °C
CAS Common Chemistry
Density
0.83 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8318 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 96-97 °C @ Press: 756 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKUWVMRNQOOSAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-59.5 °C | CAS Common Chemistry |
| Name | 3-Buten-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.5531999999999999 | RDKit |
| Molar Refractivity | 21.877799999999993 | RDKit |
