2-Hexyl-4-acetoxytetrahydrofuran
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Basic information
- CAS
10039-39-1- Standard SMILES
CCCCCCC1CC(OC(C)=O)CO1- InChIKey
IAJCTZJZXRAPDK-UHFFFAOYSA-N- Molecular formula
- C12H22O3
- Average molar mass
- 214.3 g/mol
- Monoisotopic mass
- 214.15689456
Overview
4-Acetoxy-2-hexyltetrahydrofuran is a member of oxolanes.
Names & identifiers
- Preferred name
- 2-Hexyl-4-acetoxytetrahydrofuran
- IUPAC
- (5-hexyloxolan-3-yl) acetate
- English name
- 3-Furanol, 5-hexyltetrahydro-, acetate
- Molecular formula
- C12H22O3
- Molecular weight
- 214.3
Names & synonyms
10039-39-12-Hexyl-4-acetoxytetrahydrofuran3-Furanol, 5-hexyltetrahydro-, acetate5-Hexyltetrahydro-3-furanyl acetate4-Acetoxy-2-hexyltetrahydrofuran2-Hexyltetrahydrofuran-4-yl acetate677FSS3W4M3-Furanol, 5-hexyltetrahydro-, 3-acetateRefChem:472909FEMA NO. 25662-HEXYL-4-ACETOXYTETRAHYDROFURAN [FHFI]600-089-1
Show more names
2-HEXYL-4-ACETOXYTETRAHYDROFURAN (RE-GRAS)
(5-hexyloxolan-3-yl) acetate5-hexyl-3-tetrahydrofuryl acetate5-HEXYLOXOLAN-3-YL ACETATE5-Hexyltetrahydrofuran-3-yl acetateUNII-677FSS3W4MSCHEMBL3505780DTXSID90864198CHEBI:171810
Database identifiers
- CAS
10039-39-1- PubChem CID
- 61457
- DTXSID
DTXSID90864198- ChEBI
CHEBI:171810- EC Number
- 600-089-1
- Nikkaji
- J1.536.622B
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 191
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.952-0.961
Solubility
slightly
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
275.00 to 276.00 °C. @ 760.00 mm Hg
121-126 °C (1 mm Hg)
Refractive Index1.465-1.475
Physical DescriptionColourless liquid; Sweet floral-fruity aroma
Physicochemical properties
- Boiling point
- 276.3 · 276.3±33.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- FEMA
- 2566 · 2566 | 2-HEXYL-4-ACETOXYTETRAHYDROFURAN (RE-GRAS)
- Odor
- 1 % · at 1.00 % in dipropylene glycol. sweet floral fruity
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 Information3-Furanol, 5-hexyltetrahydro-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Description2-Hexyl-4-acetoxytetrahydrofuran has a sweet, floral-fruity odor and a sweet, powerful, fruity (peach-apricot) taste.
Additional notes
DefinitionChEBI: 4-Acetoxy-2-hexyltetrahydrofuran is a member of oxolanes.
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Compound notes
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