Basic information
- CAS
24560-98-3- Standard SMILES
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O- InChIKey
IMYZYCNQZDBZBQ-SJORKVTESA-N- Molecular formula
- C18H34O3
- Average molar mass
- 298.5 g/mol
- Monoisotopic mass
- 298.25079495
Overview
(9S,10R)-epoxyoctadecanoic acid is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of a (9S,10R)-epoxyoctadecanoate. It is an enantiomer of a (9R,10S)-9,10-epoxyoctadecanoic acid.
Names & identifiers
- Preferred name
- 9,10-Epoxystearic acid, cis-
- IUPAC
- 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid
- English name
- CIS-9,10-EPOXYSTEARIC ACID
- Molecular formula
- C18H34O3
- Molecular weight
- 298.46
Names & synonyms
Epoxyoleic acid24560-98-3Octadecanoic acid, 9,10-epoxy-, cis-Oxiraneoctanoic acid, 3-octyl-, cis-cis-3-Octyloxirane octanoic acidV168Q47TLP9,10-Epoxystearic acid, cis-DTXSID40179300RefChem:548782DTXCID301017919,10-epoxystearic acid, (cis)-cis-9,10-Epoxystearic acid
Show more names
Brn 0085932epoxyoleicacidOleic acid oxidecis-epoxyoleicacid10-?Epoxystearic acidcis-9,10-epoxystearicacid10-Epoxyoctadecanoic acid
8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acidcis-9,10-Epoxyoctadecanoic acidrac cis-9,10-Epoxystearic Acidcis-?9,?10-?Epoxystearic acid9S,10R-epoxy-stearic acid9S,10R-epoxy-octadecanoic acid2-Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-(2R,3S)-rel-3-Octyl-2-oxiraneoctanoic Acid
Database identifiers
- CAS
24560-98-3、38003-74-6- PubChem CID
- 119250
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
- 58 · 58-60°C
- Boiling point
- 379.87 °C · 379.87°C (rough estimate)
- Density
- 1.0394 · 1.0394 (rough estimate)
- refractive index
- 1.42 · 1.4200 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.78 · 4.78±0.10(Predicted)
- color
- White
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 168 Q47TLP · V168Q47TLP
- IARC
- 3 · 3 (Vol. 11, Sup 7, 71) 1999
- RTECS
- 1400000 · RG1400000
Safety & regulation
Toxicology
Carcinogen Classification
cis-9,10-Epoxystearic acid
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 11: (1976) Cadmium, Nickel, Some Epoxides, Miscellaneous Industrial Chemicals and General Considerations on Volatile Anaesthetics
1999
1998
Safety data
- rtecs
- RG1400000
Chemistry & industry
Applications
UsesAn epoxy fatty acid found in Pneumocystis carinii lipids.
Upstream & downstream products
Downstream products
Suppliers30 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
凯试（上海）科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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