methyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate

• ChemBase ID: 133990
• Molecular Formular: C19H36O4
• Molecular Mass: 328.48674
• Monoisotopic Mass: 328.26135963
• SMILES: CCCCCCC(CC1C(O1)CCCCCCCC(=O)OC)O
• Canonical SMILES: CCCCCCC(CC1OC1CCCCCCCC(=O)OC)O
• InChI: InChI=1S/C19H36O4/c1-3-4-5-9-12-16(20)15-18-17(23-18)13-10-7-6-8-11-14-19(21)22-2/h16-18,20H,3-15H2,1-2H3
• InChIKey: JTZNGIXLOGCDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
• IUPAC Traditional name: methyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
• Synonyms: cis-9:10-Epoxy-12-hydroxystearic acid methyl ester Mixture of isomers

Database IDs

• CAS Number: 30602-82-5
• MDL Number: MFCD00133194
• PubChem SID: 162228267
• PubChem CID: 11131285

CALCULATED PROPERTIES

• Acid pKa: 15.172861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.532183
• LogD (pH = 7.4): 4.532183
• Log P: 4.532183
• Molar Refractivity: 92.2015 cm^3
• Polarizability: 37.071316 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~97% (capillary GC)

DETAILS

Sigma Aldrich - E7389

包装
Sealed ampule under argon