Basic information
- CAS
2443-39-2- Standard SMILES
CCCCCCCCC1OC1CCCCCCCC(=O)O- InChIKey
IMYZYCNQZDBZBQ-UHFFFAOYSA-N- Molecular formula
- C18H34O3
- Average molar mass
- 298.5 g/mol
- Monoisotopic mass
- 298.25079495
Overview
9,10-epoxyoctadecanoic acid is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.
Names & identifiers
- Preferred name
- 9,10-Epoxystearic acid
- IUPAC
- 8-(3-octyloxiran-2-yl)octanoic acid
- English name
- trans-9,10-Epoxyoctadecanoic acid
- Molecular formula
- C18H34O3
- Molecular weight
- 298.46
Names & synonyms
9,10-EPOXYSTEARIC ACID9,10-Epoxyoctadecanoic acid2443-39-2Oleic acid epoxideOxiraneoctanoic acid, 3-octyl-3-Octyloxiran-2-octanoic acidOctadecanoic acid, 9,10-epoxy-CHEBI:8566100640UF4ZMNSC-179691RefChem:548781219-477-3
Show more names
9,10-epoxyoctadecanoicacidNSC 179691oleicacidepoxideOxidized oleic acid9,10-epoxystearicacid9,10-epoxy-octadecanoicaci3-octyl-oxiraneoctanoicaci3-Octyloxiraneoctanoic AcidOCTADECANOICACID,9,10-EPOXY-
8-(3-octyloxiran-2-yl)octanoic acidtrans-9,10-Epoxystearic acidCHEMBL27918trans-9,10-Epoxyoctadecanoic acidcis-9,10-Epoxyoctadecanoic acidrac cis-9,10-Epoxystearic Acidrac trans-9,10-Epoxystearic AcidEINECS 219-477-3
Database identifiers
- CAS
2443-39-2、52275-14-6- PubChem CID
- 15868
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]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Collision Cross Section179.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Physicochemical properties
- Melting point
- 53.8 °C · 53.8 °C
- Boiling point
- 170 · 170-190 °C(Press: 2 Torr)
- Density
- 0.918 g/cm3 · 0.918 g/cm3
- storage temp.
- 20 °C · −20°C
- pka
- 4.78 · 4.78±0.10(Predicted)
- FDA 21 CFR
- 178.34 · 178.3400
- Indirect Additives used in Food Contact Substances
- 9 · 9,10-EPOXYSTEARIC ACID
- FDA UNII
- 640 UF4ZM · 00640UF4ZM
Safety & regulation
Hazard information
Regulatory InformationChemical: Oxiraneoctanoic acid, 3-octyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- wgk
- 3
- rtecs
- RG1300000
Chemistry & industry
Applications
UsesAn epoxy fatty acid found in Pneumocystis carinii lipids.
Suppliers5 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 9,10-epoxyoctadecanoic acid is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.
Related reactions
2 records
Compound notes
Loading…