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Crotyl Alcohol
CAS: 6117-91-5 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6117-91-5
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
Crotyl Alcohol
Common Name
NSC 17480
Synonym
Crotonol
Synonym
1-Hydroxy-2-butene
Synonym
3-Methylallyl alcohol
Synonym
2-Butenyl alcohol
Synonym
Crotyl alcohol
Synonym
Crotonyl alcohol
Synonym
2-Buten-1-ol
Synonym
Identifiers:
SMILES:
CC=CCO
InChI:
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 72.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Crotyl_alcohol None | Legacy Database |
| cas-boiling-point | 119-120 °C @ Press: 759 Torr None | Legacy Database |
| cas-canonical-smile | OCC=CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WCASXYBKJHWFMY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Buten-1-ol None | Legacy Database |
| wikipedia-name | Crotyl alcohol None | Legacy Database |
| LogP | 0.5548 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 21.899799999999995 | RDKit |