2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

• ChemBase ID: 134327
• Molecular Formular: C19H36O4
• Molecular Mass: 328.48674
• Monoisotopic Mass: 328.26135963
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
• Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-
• InChIKey: KVYUBFKSKZWZSV-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
• IUPAC Traditional name: 2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
• Synonyms: 1-Mono(cis-9-hexadecenoyl)-rac-glycerol; Glyceryl 9-hexadecenoate; Monopalmitolein; 1-Monopalmitoleoyl-rac-glycerol

Database IDs

• CAS Number: 37515-61-0
• MDL Number: MFCD00056655
• PubChem SID: 162228604; 24897195
• PubChem CID: 9883914

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.720118
• LogD (pH = 7.4): 4.720118
• Log P: 4.720118
• Molar Refractivity: 95.2241 cm^3
• Polarizability: 37.484062 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: low-melting solid

Safety Information

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

Product Information

• Purity: ~99%

DETAILS

Sigma Aldrich - M7890

包装
Sealed ampule.