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(2E,4E)-2,4-Hexadien-1-Ol
CAS: 17102-64-6 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17102-64-6
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
(2E,4E)-2,4-Hexadien-1-Ol
(2E,4E)-Hexa-2,4-dien-1-ol
(E,E)-2,4-Hexadien-1-ol
Sorbinol
Sorbyl alcohol
Sorbinic alcohol
Sorbic alcohol
trans,trans-2,4-Hexadien-1-ol
trans-2,4-Hexadienol
(2E,4E)-2,4-Hexadien-1-ol
2,4-Hexadien-1-ol, (E,E)-
2,4-Hexadien-1-ol, (2E,4E)-
Identifiers:
SMILES:
C/C=C/C=C/CO
InChI:
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.111 | RDKit |
| cas-density | 0.884 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ None | Legacy Database |
| cas-inchi-key | InChIKey=MEIRRNXMZYDVDW-MQQKCMAXSA-N None | Legacy Database |
| cas-melting-point | 30.5 °C None | Legacy Database |
| cas-name | (2E,4E)-2,4-Hexadien-1-ol None | Legacy Database |
| molecular_mass | 98.15 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 76-77 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | OCC=CC=CC None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.039799999999985 | RDKit |
