3-chloro-2-hydroxypropyl heptadecanoate

• ChemBase ID: 169868
• Molecular Formular: C20H39ClO3
• Molecular Mass: 362.97486
• Monoisotopic Mass: 362.25877279
• SMILES: ClCC(COC(=O)CCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C20H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,22H,2-18H2,1H3
• InChIKey: RLJUXUGMOYWYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxypropyl heptadecanoate
• IUPAC Traditional name: 3-chloro-2-hydroxypropyl heptadecanoate
• Synonyms: Heptadecanoic Acid 3-Chloro-2-hydroxypropyl Ester; rac 1-Heptandecanoyl-3-chloropropanediol

Database IDs

• CAS Number: 87505-04-2
• PubChem SID: 162264000
• PubChem CID: 46781684

CALCULATED PROPERTIES

• Acid pKa: 13.574738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8812003
• LogD (pH = 7.4): 6.8812003
• Log P: 6.8812003
• Molar Refractivity: 101.7595 cm^3
• Polarizability: 40.7651 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Waxy Solid
• Melting Point: 30-31°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H281150

1-Heptandecanoyl-3-chloropropanediol is a fatty acid ester with glycerol chlorohydrins showing mutagenic activity.

REFERENCES

• Seefelder, W. et. al.: Food Additiv. Contamin., 1, 10 (2007)