Basic information
- CAS
1577-19-1- Standard SMILES
CCCC/C=C/CC(=O)O- InChIKey
IWPOSDLLFZKGOW-AATRIKPKSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
Trans-beta-octenoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- (E)-Oct-3-enoic acid
- IUPAC
- (E)-oct-3-enoic acid
- English name
- (E)-oct-3-enoic acid
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
(E)-Oct-3-enoic acidoct-3-enoic acid5163-67-7trans-3-octenoic acid3-Octenoic acid, (3E)-3E-octenoic acid(E)-3-Octenoic acidtrans-beta-octenoic acid(3E)-oct-3-enoic acid(3E)-3-octenoic acid3F5ID1X5WHoct-3-enoicacid
Show more names
C8:1n-5MFCD00016562UNII-3F5ID1X5WHUNII-52M4D39OOYEINECS 216-418-3EINECS 225-941-63-Octenoic acid, AldrichCPRorb2939617
Database identifiers
- CAS
1577-19-1、5163-67-7- PubChem CID
- 5282716
- DTXSID
DTXSID801315228- ChEBI
CHEBI:180313- UNII
- 3F5ID1X5WH
- EC Number
- 225-941-6
- Nikkaji
- J98.022F、J98.023D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 1 °C · 1.0 °C
- Boiling point
- 92 °C · 92 °C(Press: 1.4 Torr)
- Density
- 0.9378 g/cm3 · 0.9378 g/cm3
- pka
- 4.37 · 4.37±0.10(Predicted)
- LogP
- 2.363 · 2.363 (est)
- FDA UNII
- 3 F5ID1X5WH · 3F5ID1X5WH
Chemistry & industry
Suppliers3 total
郑州汇聚化工有限公司13393710386 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
Additional notes
DefinitionChEBI: Trans-beta-octenoic acid is a medium-chain fatty acid.
Related reactions
1 records
Compound notes
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