methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate

• ChemBase ID: 131748
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: CCCCCCCC[C@H]1[C@@H](O1)CCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC
• InChI: InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
• InChIKey: CAMHHLOGFDZBBG-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate
• IUPAC Traditional name: methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate
• Synonyms: trans-9,10-Epoxystearic acid methyl ester

Database IDs

• CAS Number: 6084-76-0
• MDL Number: MFCD00133869
• PubChem SID: 162226025; 24894587
• PubChem CID: 16219321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9916954
• LogD (pH = 7.4): 5.9916954
• Log P: 5.9916954
• Molar Refractivity: 90.5756 cm^3
• Polarizability: 36.45132 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

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: ~98% (capillary GC)