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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 Weight:
100.161 g/mol
Names and Synonyms:
1-Vinylbutanol
1-Hexen-3-ol
Propylvinylcarbinol
3-Hydroxy-1-hexene
1-Vinylbutanol
(±)-1-Hexen-3-ol
1-Propylallyl alcohol
NSC 89701
Identifiers:
SMILES:
C=CC(O)CCC
InChI:
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 100.161 g/mol | RDKit |
| Exact | Exact Molecular Weight | 100.088815004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 1.3334 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database | |
| density | 0.83 g/cm³ | Legacy Database | |
| cas-boiling-point | 134 °C | Legacy Database | |
| cas-canonical-smile | OC(C=C)CCC | Legacy Database | |
| cas-density | 0.834 g/cm3 @ Temp: 22 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BVOSSZSHBZQJOI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Vinylbutanol | Legacy Database | |
| Molar | Molar Refractivity | 31.111799999999985 | RDKit |
