3-chloro-2-hydroxypropyl dodecanoate

• ChemBase ID: 172252
• Molecular Formular: C15H29ClO3
• Molecular Mass: 292.84196
• Monoisotopic Mass: 292.18052247
• SMILES: C(C(CCl)O)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C15H29ClO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,17H,2-13H2,1H3
• InChIKey: JRVZRWUXOBQZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxypropyl dodecanoate
• IUPAC Traditional name: 3-chloro-2-hydroxypropyl dodecanoate
• Synonyms: Dodecanoic Acid 3-Chloro-2-hydroxypropyl Ester; Lauric Acid 3-Chloro-2-hydroxy-propyl Ester; 3-Chloro-2-hydroxypropyl Laurate; Glycerol Monochlorohydrin Lauric Acid Ester; rac 1-Lauroyl-3-chloropropanediol

Database IDs

• CAS Number: 20542-96-5
• PubChem SID: 164228162
• PubChem CID: 45039651

CALCULATED PROPERTIES

• Acid pKa: 13.574738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.658357
• LogD (pH = 7.4): 4.6583567
• Log P: 4.658357
• Molar Refractivity: 78.7545 cm^3
• Polarizability: 31.572023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L184750

1-Lauroyl-3-chloropropanediol is a glycerol 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)