3-chloro-2-hydroxy(2H5)propyl (9Z)-octadec-9-enoate

• ChemBase ID: 175843
• Molecular Formular: C21H39ClO3
• Molecular Mass: 374.98556
• Monoisotopic Mass: 374.25877279
• SMILES: C(C(CCl)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-
• InChIKey: GQUYTVRTHVOZHT-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxy(^2H₅)propyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 3-chloro-2-hydroxy(^2H₅)propyl (9Z)-octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic Acid 3-Chloro-2-hydroxypropyl-d5 Ester; Oleic Acid 3-Chloro-2-hydroxypropyl-d5 Ester; 3-Chloro-1,2-propanediol-d5 1-Oleate; 3-Chloro-1,2-propanediol-d5 1-Monooleate; rac 1-Oleoyl-3-chloropropanediol-d5

Database IDs

• PubChem SID: 164231753
• PubChem CID: 71751307

CALCULATED PROPERTIES

• Acid pKa: 13.574738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9638476
• LogD (pH = 7.4): 6.963847
• Log P: 6.9638476
• Molar Refractivity: 107.4771 cm^3
• Polarizability: 42.359306 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O526802

Labelled 1-Oleoyl-3-chloropropanediol (O526800). New lipids in food protein hydrolyzates.

REFERENCES

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)