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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 Mass:
98.15 g/mol
Names and Synonyms:
(2E,4E)-2,4-Hexadien-1-Ol
2,4-Hexadien-1-ol, (2E,4E)-
2,4-Hexadien-1-ol, (E,E)-
(2E,4E)-2,4-Hexadien-1-ol
trans-2,4-Hexadienol
trans,trans-2,4-Hexadien-1-ol
Sorbic alcohol
Sorbinic alcohol
Sorbyl alcohol
Sorbinol
(E,E)-2,4-Hexadien-1-ol
(2E,4E)-Hexa-2,4-dien-1-ol
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+
Key Properties
Boiling Point
76-77 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
30.5 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.884 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 76-77 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=MEIRRNXMZYDVDW-MQQKCMAXSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | (2E,4E)-2,4-Hexadien-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.111 | RDKit |
| Molar Refractivity | 31.039799999999985 | RDKit |
