6R,7S-Epoxy-octadecanoic acid
Basic information
- CAS
13980-05-7- Standard SMILES
CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O- InChIKey
PVMIAUUBHIBDJY-DLBZAZTESA-N- Molecular formula
- C18H34O3
- Average molar mass
- 298.5 g/mol
- Monoisotopic mass
- 298.25079494
Overview
(6R,7S)-6,7-Epoxyoctadecanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 6R,7S-Epoxy-octadecanoic acid
- IUPAC
- 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
- English name
- Oxiranepentanoic acid, 3-undecyl-, (2R,3S)-rel- (9CI)
- Molecular formula
- C18H34O3
- Molecular weight
- 298.46
Names & synonyms
6R,7S-Epoxy-octadecanoic acid13980-05-7cis-6,7-Epoxystearic acid6,7-Epoxystearic acid, cis-83V83SZK4W5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid(6R,7S)-6,7-Epoxyoctadecanoic acidOctadecanoic acid, 6,7-epoxy-, cis-UNII-83V83SZK4WOxiranepentanoic acid, 3-undecyl-, cis-Oxiranepentanoic acid, 3-undecyl-, (2R,3S)-rel-cis-6,7-Epoxy-octadecanoic acid
Show more names
Oxiranepentanoic acid, 3-undecyl-, (2R,3S)-rel- (9CI)
6R,7S-Epoxy-octadecanoateCHEBI:34004LMFA02000275HY-166243Q27115745Rel-5-((2R,3S)-3-undecyloxiran-2-yl)pentanoic acid
Database identifiers
- CAS
13980-05-7- PubChem CID
- 656738
- ChEBI
CHEBI:34004- UNII
- 83V83SZK4W
- Nikkaji
- J2.786.441D
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 15
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 265
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Physicochemical properties
- Melting point
- 59 · 59-60 °C
- Boiling point
- 422.868 · 422.868±18.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.956 · 0.956±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.747 · 4.747±0.10(predicted)
- FDA UNII
- 83 V83SZK4W · 83V83SZK4W
Chemistry & industry
Applications
Usescis-6,7-Epoxy-octadecanoic acid is an ester product.
Additional notes
DefinitionChEBI: (6R,7S)-6,7-Epoxyoctadecanoic acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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