3-chloro-2-hydroxypropyl tetradecanoate

• ChemBase ID: 174889
• Molecular Formular: C17H33ClO3
• Molecular Mass: 320.89512
• Monoisotopic Mass: 320.2118226
• SMILES: C(C(CCl)O)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,19H,2-15H2,1H3
• InChIKey: WRPWLPGSBUPQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxypropyl tetradecanoate
• IUPAC Traditional name: 3-chloro-2-hydroxypropyl tetradecanoate
• Synonyms: Tetradecanoic Acid 3-Chloro-2-hydroxypropyl Ester; Myristic Acid 3-Chloro-2-hydroxypropyl Ester; rac 1-Myristoyl-3-chloropropanediol

Database IDs

• CAS Number: 30557-03-0
• PubChem SID: 164230799
• PubChem CID: 45039981

CALCULATED PROPERTIES

• Acid pKa: 13.574738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5474944
• LogD (pH = 7.4): 5.547494
• Log P: 5.5474944
• Molar Refractivity: 87.9565 cm^3
• Polarizability: 35.246956 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Low-Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M884750

1-Myristoyl-3-chloropropanediol is a MCPD fatty acid ester found in a variety of vegetable oils.

REFERENCES

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)
• Zelinkova, Z., et al.: Food Addit. Contam., 23, 1290 (1980)
• Weisshaar, R., et al.: Eur. J. Lipid Sci. Technol., 110, 183 (1980)