2,3-dihydroxypropyl (12Z)-icos-12-enoate

• ChemBase ID: 131232
• Molecular Formular: C23H44O4
• Molecular Mass: 384.59306
• Monoisotopic Mass: 384.32395989
• SMILES: CCCCCCC/C=C\CCCCCCCCCCC(=O)OCC(CO)O
• Canonical SMILES: CCCCCCC/C=C\CCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h8-9,22,24-25H,2-7,10-21H2,1H3/b9-8-
• InChIKey: MLIFROIPPVISCY-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl (12Z)-icos-12-enoate
• IUPAC Traditional name: 2,3-dihydroxypropyl (12Z)-icos-12-enoate
• Synonyms: Mono-11-eicosenoin; Monoicosenoin; 1-(cis-11-Eicosenoyl)-rac-glycerol

Database IDs

• CAS Number: 62207-88-9
• PubChem SID: 162225510
• PubChem CID: 71308409

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.498393
• LogD (pH = 7.4): 6.4983926
• Log P: 6.498393
• Molar Refractivity: 113.6281 cm^3
• Polarizability: 44.852863 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white solid

Safety Information

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

DETAILS

Sigma Aldrich - M6130

包装
Sealed ampule.