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Molecule
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 Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
6117-91-5
SMILES
CC=CCO
InChI Key
WCASXYBKJHWFMY-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3
Names and Synonyms
- Crotyl Alcohol Common Name
- 2-Buten-1-ol Synonym
- Crotonyl alcohol Synonym
- Crotyl alcohol Synonym
- 2-Butenyl alcohol Synonym
- 3-Methylallyl alcohol Synonym
- 1-Hydroxy-2-butene Synonym
- Crotonol Synonym
- NSC 17480 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crotyl_alcohol | CAS Common Chemistry |
| Canonical SMILES | OCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCASXYBKJHWFMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Buten-1-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 | 0.5548 | RDKit |
| Molar Refractivity | 21.899799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
| Boiling Point | 119-120 °C @ 759 Torr | CAS Common Chemistry |
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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MW = 72.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
