Ethyl 4-octenoate, (4E)-
Basic information
- CAS
34495-71-1- Standard SMILES
CCC/C=C/CCC(=O)OCC- InChIKey
WRUZCQAJIHSQPL-VOTSOKGWSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
Ethyl 4-octenoate is a fatty acid ethyl ester of 4-octenoic acid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Ethyl 4-octenoate, (4E)-
- IUPAC
- ethyl (E)-oct-4-enoate
- English name
- Ethyl trans-4-octenoate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Ethyl trans-4-octenoate78989-37-4Ethyl (E)-oct-4-enoateEthyl (4E)-4-octenoate4-Octenoic acid, ethyl ester, (4E)-Ethyl 4-octenoate, (4E)-520VPR9S7QEINECS 279-035-04-Octenoic acid, ethyl ester, (E)-DTXSID70888554ETHYL 4-OCTENOATE, (E)-RefChem:595482
Show more names
ETHYL 4-OCTENOATE (TRANS)4E-octenoic acid ethyl ester4-OCTENOICACID,ETHYLESTER,(E)-(E)-4-Octenoic acid ethyl ester
DTXCID50909872ethyl (E)-4-octenoateethyl 4Z-octenoateethyl (4E)-oct-4-enoateMFCD000155734-Octenoic acid, ethyl ether( Z)-Ethyl 4-octenoateUNII-520VPR9S7Q
Database identifiers
- CAS
34495-71-1、78989-37-4- PubChem CID
- 5352799
- DTXSID
DTXSID70888554- ChEBI
CHEBI:87575- UNII
- 520VPR9S7Q
- EC Number
- 279-035-0
- Nikkaji
- J2.368.234F、J319.209A
Properties
Computed structural properties
- XLogP
- 2.7
- 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
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Boiling Point105.00 °C. @ 11.00 mm Hg
Physicochemical properties
- Boiling point
- 150 °C/11 · 150 °C/11 mmHg(lit.)
- Density
- 0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.432(lit.)
- Flash point
- 79 °C · 79 °C
- Odor
- 100 % · at 100.00 %. fruity pear citrus
- Odor Type
- fruity
- LogP
- 3.406 · 3.406 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 520 VPR9S7Q · 520VPR9S7Q
- EPA Substance Registry System
- 4 · 4-Octenoic acid, ethyl ester, (4E)- (78989-37-4)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 4-Octenoic acid, ethyl ester, (E)-
4-Octenoic acid, ethyl ester, (4E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
General Manufacturing Information4-Octenoic acid, ethyl ester, (4E)-: ACTIVE
Additional notes
DefinitionChEBI: Ethyl 4-octenoate is a fatty acid ethyl ester of 4-octenoic acid. It has a role as a metabolite.
Suppliers
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Related reactions
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Compound notes
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