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Molecule
(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
Identifiers
CAS Registry Number
17102-64-6
SMILES
C/C=C/C=C/CO
InChI Key
MEIRRNXMZYDVDW-MQQKCMAXSA-N
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
Names and Synonyms
- (2E,4E)-2,4-Hexadien-1-Ol Systematic Name
- 2,4-Hexadien-1-ol, (2E,4E)- Synonym
- 2,4-Hexadien-1-ol, (E,E)- Synonym
- (2E,4E)-2,4-Hexadien-1-ol Synonym
- trans-2,4-Hexadienol Synonym
- trans,trans-2,4-Hexadien-1-ol Synonym
- Sorbic alcohol Synonym
- Sorbinic alcohol Synonym
- Sorbyl alcohol Synonym
- Sorbinol Synonym
- (E,E)-2,4-Hexadien-1-ol Synonym
- (2E,4E)-Hexa-2,4-dien-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.884 g/cm3 @ 18 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
| Boiling Point | 76-77 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 98.15 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
