3-Octen-2-ol
Basic information
- CAS
76649-14-4- Standard SMILES
CCCCC=CC(C)O- InChIKey
YJJIVDCKSZMHGZ-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- 3-Octen-2-ol
- IUPAC
- oct-3-en-2-ol
- English name
- 3-OCTEN-2-OL
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
oct-3-en-2-ol76649-14-4DTXSID50866638EINECS 278-508-93-OCTEN-2-OL [FHFI]0347391ZTJRefChem:504562DTXCID60814903278-508-93-OCTEN-2-OLSCHEMBL808522SCHEMBL7550135
Show more names
3-Octen-1-olFEMA 3602Octen-2-ol3-Octen-2-ol,97%TRANS-3-OCTEN-2-OLTRANS-2-HYDROXY-3-OCTENE
SCHEMBL8433077SCHEMBL27842224YJJIVDCKSZMHGZ-UHFFFAOYSA-NNS00058320
Database identifiers
- CAS
76649-14-4- PubChem CID
- 42538
- DTXSID
DTXSID50866638- EC Number
- 278-508-9
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
Density0.826-0.836
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and fats
Miscible at room temperature (in ethanol)
Boiling Point73-76 °C (10 mm Hg)
Refractive Index1.422-1.428
Physical DescriptionColourless liquid; sweet, creamy, buttery lactone odour
Physicochemical properties
- Melting point
- -31.5 °C · -31.5°C (estimate)
- Boiling point
- 98 °C · 98°C 2mm
- Density
- 0 · 0,84 g/cm3
- FLAVIS Number
- 2.102 · 02.102 | Oct-3-en-2-ol
- refractive index
- 1.44 · 1.4400
- FEMA
- 3602 · 3602 | 3-OCTEN-2-OL
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 3-Octen-2-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Octen-2-ol: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- risk_code
- 36/37/38-36
- hazard_code
- Xi
- safety_code
- 26-36/37/39
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Octen-2-ol: ACTIVE
Applications
Description3-Octen-2-ol has a sweet, creamy, buttery, lactone, coconut, coumarin, lavender, mushroom odor.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Trans-3-Octen-2-ol is an aliphatic alcohol.
Suppliers
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Related reactions
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Compound notes
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