E-4-Hexen-1-ol
- Iupac Name：(E)-hex-4-en-1-ol
- CAS No.: 6126-50-7
- Molecular Weight：100.15888
- Modify Date.: 2022-11-29 08:18
- Introduction: 4-Hexen-l-ol has a pungent oily odor. May be synthesized bytreating cis- and frans-3-chloro-2-methyl-tetrahydropyrone with sodium in ether.
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1. Names and Identifiers
- 1.1 Name
- E-4-Hexen-1-ol
- 1.2 Synonyms
4-Hexen-1-ol 4-Hexen-l-ol 6-Hydroxy-2-hexene Fema no. 3430 NSC 409218
- 1.3 CAS No.
- 6126-50-7
- 1.4 CID
- 641248
- 1.5 EINECS(EC#)
- 213-188-6
- 1.6 Molecular Formula
- C6H12O (isomer)
- 1.7 Inchi
- InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+
- 1.8 InChIkey
- VTIODUHBZHNXFP-NSCUHMNNSA-N
- 1.9 Canonical Smiles
- CC=CCCCO
- 1.10 Isomers Smiles
- C/C=C/CCCO
2. Properties
- 2.1 Density
- 0.843
- 2.1 Melting point
- 22.55°C (estimate)
- 2.1 Boiling point
- 158.5 °C at 760 mmHg
- 2.1 Refractive index
- 1.430-1.450
- 2.1 Flash Point
- 59.9 °C
- 2.1 Precise Quality
- 100.08900
- 2.1 PSA
- 20.23000
- 2.1 logP
- 1.33500
- 2.1 Appearance
- colourless to pale yellow liquid with a powerful, green cooked vegetable odour
- 2.2 Chemical Properties
- 4-Hexen-1-ol has a pungent oily odor.
- 2.3 Water Solubility
- insoluble in water; soluble in alcohol
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- By the cis or trans 3-chloro-2-methyl tetrahydropyrone under the sodium catalysis in ether from the reaction.
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
6126-50-7Total: 18 Synthesis Route
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Literatures:
Anastasiadis, Nikolaos C.; Bilis, George; Plakatouras, John C.; Raptopoulou, Catherine P.; Psycharis, Vassilis; Beavers, Christine; Teat, Simon J.; Louloudi, Maria; Perlepes, Spyros P.
Polyhedron, 2013 , vol. 64, p. 189 - 202
Yield: ~8%
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8. Other Information
- 8.0 Mesh Entry Terms
- (Z)-hex-2-en-1-ol
- 8.1 Manufacturing Info
- 4-Hexen-1-ol, (4Z)-: ACTIVE
- 8.2 Use Classification
- Food additives -> Flavoring Agents
9. Computational chemical data
- Molecular Weight: 100.15888g/mol
- Molecular Formula: C6H12O
- Compound Is Canonicalized: True
- XLogP3-AA: 1.2
- Exact Mass: 100.088815002
- Monoisotopic Mass: 100.088815002
- Complexity: 48.1
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAAAAQAAQAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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