Hex-2-enyl butyrate
Basic information
- CAS
53398-83-7- Standard SMILES
CCCC=CCOC(=O)CCC- InChIKey
PCGACKLJNBBQGM-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
hex-2-en-1-yl butanoate has been reported in Capillipedium parviflorum with data available.
Names & identifiers
- Preferred name
- Hex-2-enyl butyrate
- IUPAC
- hex-2-enyl butanoate
- English name
- trans-2-Hexenyl butyrate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
hex-2-enyl butanoatehex-2-enyl butyrateRefChem:784344Butyric Acid trans-2-Hexenyl Estertrans-2-HEXENYLBUTYRATEhex-2-en-1-yl butanoate(e)-2-hexen-1-yl butyrateSCHEMBL87358291139-35-4FEMA 3926(E)-2-hexenyl butyrateButanoic acid, 2-hexenyl ester, (E)-
Show more names
Ai3-35967Einecs 258-515-32E-Hexenylbutyrate(E)-Hex-2-enylbutyratHEXENYLBUTYRAT TRANS-2(E)-hex-2-enyl butyrate
Database identifiers
- CAS
53398-83-7- PubChem CID
- 104485
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Density0.882-0.888
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fats; Insoluble in water
Soluble (in ethanol)
Boiling Point190 °C
Refractive Index1.429-1.435
Physical DescriptionColourless liquid; Fruity, green aroma
Physicochemical properties
- Boiling point
- 190 °C · 190 °C(lit.)
- Density
- 0.885 g/mL · 0.885 g/mL at 25 °C(lit.)
- FEMA
- 3926 · 3926 | TRANS-2-HEXENYL BUTYRATE
- refractive index
- 20 · n20/D 1.4325(lit.)
- FLAVIS Number
- 9.396 · 09.396 | Hex-2-enyl butyrate
- Flash point
- 186 °F · 186 °F
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 InformationRegulation (EC) No 1831/2003 (amended)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29156000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in high bush cranberry,strawberry, chicken fat, black tea, fresh plum, lovage root and chermoya fruit
Usestrans-2-Hexenyl butyrate is a sex pheromone.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: (E)-2-Hexenyl butyrate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…