1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl hexadecanoate

• ChemBase ID: 162384
• Molecular Formular: C35H67ClO4
• Molecular Mass: 587.35708
• Monoisotopic Mass: 586.4727883
• SMILES: C(=O)(OCC(OC(=O)CCCCCCCCCCCCCCC)CCl)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CCl
• InChI: InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
• InChIKey: MQWXVGSHNINWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(hexadecanoyloxy)(^2H₅)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-chloro-3-(hexadecanoyloxy)(^2H₅)propan-2-yl hexadecanoate
• Synonyms: Hexadecanoic Acid 1,1’-[1-Chloromethyl)-1,2-ethanediyl-d5] Ester; 3-Chloropropane-1,2-diol-d5 Dipalmiate; rac 1,2-Di-palmitoyl-3-chloropropanediol-d5; 3-MCPD-1,2-dipalmitoyl Ester-d5; rac 1,2-Bis-palmitoyl-3-chloropropanediol-d5

Database IDs

• CAS Number: 1185057-55-9
• PubChem SID: 162256519
• PubChem CID: 45038378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.357686
• LogD (pH = 7.4): 13.357686
• Log P: 13.357686
• Molar Refractivity: 170.7499 cm^3
• Polarizability: 68.53443 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 52-54°°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B515202

A labelled fatty acid esters of 3-chloropropane-1,2-diol.