methyl (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate

• ChemBase ID: 133566
• Molecular Formular: C19H34O3
• Molecular Mass: 310.47146
• Monoisotopic Mass: 310.25079495
• SMILES: CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)OC
• Canonical SMILES: CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OC
• InChI: InChI=1S/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9-/t17-,18+/m0/s1
• InChIKey: JTSVQVYMBXVLFI-IPASSIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
• IUPAC Traditional name: methyl (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
• Synonyms: (+)-(12S,13R)-Epoxy-cis-9-octadecenoic acid methyl ester; Linoleic acid 12:13-oxide methyl ester; Vernolic acid methyl ester

Database IDs

• CAS Number: 2733-91-7
• MDL Number: MFCD00214407
• PubChem SID: 162227843; 24900757
• PubChem CID: 12255579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.629774
• LogD (pH = 7.4): 5.629774
• Log P: 5.629774
• Molar Refractivity: 91.6922 cm^3
• Polarizability: 36.211433 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Shipped in: dry ice