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Molecule
1-Vinylbutanol
CAS: 4798-44-1 · C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4798-44-1
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
4798-44-1
SMILES
C=CC(O)CCC
InChI Key
BVOSSZSHBZQJOI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
Names and Synonyms
- 1-Vinylbutanol Synonym
- 1-Hexen-3-ol Synonym
- Propylvinylcarbinol Synonym
- 3-Hydroxy-1-hexene Synonym
- 1-Vinylbutanol Synonym
- (±)-1-Hexen-3-ol Synonym
- 1-Propylallyl alcohol Synonym
- NSC 89701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.161 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.834 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVOSSZSHBZQJOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Vinylbutanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3334 | RDKit |
| Molar Refractivity | 31.111799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 100.16 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
