3-(2-Hydroxyoctyl)oxiran-2-octanoic acid
Basic information
- CAS
47244-76-8- Standard SMILES
CCCCCCC(O)CC1OC1CCCCCCCC(=O)O- InChIKey
YKVUWOJSBYPADP-UHFFFAOYSA-N- Molecular formula
- C18H34O4
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.24570956
Names & identifiers
- Preferred name
- 3-(2-Hydroxyoctyl)oxiran-2-octanoic acid
- IUPAC
- 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoic acid
- English name
- 3-(2-hydroxyoctyl)oxiran-2-octanoic acid
- Molecular formula
- C18H34O4
- Molecular weight
- 314.46
Names & synonyms
47244-76-83-(2-Hydroxyoctyl)oxiran-2-octanoic acidEINECS 256-303-58-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoic acid9,10-Epoxy-12-hydroxyoctadecanoic acid2-Oxiraneoctanoic acid,3-(2-hydroxyoctyl)-SCHEMBL11273310DTXSID80963780YKVUWOJSBYPADP-UHFFFAOYSA-NAKOS030240420NS000582112-Oxiraneoctanoic acid, 3-(2-hydroxyoctyl)-
Database identifiers
- CAS
47244-76-8- PubChem CID
- 6452078
- DTXSID
DTXSID80963780- EC Number
- 256-303-5
- Nikkaji
- J452.983I
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 15
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 31 · 31-32 °C
- Boiling point
- 461.8 · 461.8±10.0 °C(Predicted)
- Density
- 1.014 · 1.014±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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