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Trans-2-Hexen-1-Ol
CAS: 928-95-0 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-95-0
Molecular Formula:
C6H12O
Molecular Weight:
100.16099999999999 g/mol
Names and Synonyms:
Trans-2-Hexen-1-Ol
2-Hexen-1-ol, (2E)-
2-Hexen-1-ol, (E)-
2-Hexen-1-ol, trans-
(2E)-2-Hexen-1-ol
trans-2-Hexenol
trans-4-Ethyl-2-buten-1-ol
n-Hex-trans-2-en-1-ol
trans-2-Hexen-1-ol
(E)-2-Hexen-1-ol
(E)-2-Hexene-1-ol
1-Hydroxy-2-trans-hexene
(E)-2-Hexenol
trans-2-Hexene-1-ol
(E)-Hex-2-en-1-ol
Identifiers:
SMILES:
CCC/C=C/CO
InChI:
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 157 °C None | Legacy Database |
| cas-canonical-smile | OCC=CCCC None | Legacy Database |
| cas-density | 0.8490 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ None | Legacy Database |
| cas-inchi-key | InChIKey=ZCHHRLHTBGRGOT-SNAWJCMRSA-N None | Legacy Database |
| cas-melting-point | 155-156 °C @ Solvent: Tetrahydrofuran None | Legacy Database |
| cas-name | trans-2-Hexen-1-ol None | Legacy Database |
| LogP | 1.335 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.16099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 31.133799999999983 | RDKit |
