(2H7)propyl 4-hydroxybenzoate

• ChemBase ID: 177057
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1c(ccc(c1)C(=O)OCCC)O
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
• InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propyl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₇)propyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid Propyl-d7 Ester; Aseptoform P-d7; Bonomold OP-d7; Chemocide PK-d7; Mekkings P-d7; NSC 23515-d7; Propyl-d7 Chemosept; Propyl-d7 p-Hydroxybenzoate-d7; Propylparasept-d7; n-Propylparaben-d7; Propyl-d7 Paraben

Database IDs

• PubChem SID: 164232967
• PubChem CID: 71751855

CALCULATED PROPERTIES

• Acid pKa: 8.5000305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5520568
• LogD (pH = 7.4): 2.5195293
• Log P: 2.5524879
• Molar Refractivity: 49.3368 cm^3
• Polarizability: 19.039406 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P838287

Labelled Propylparaben. An antimicrobial agent used in cosmetic products.

REFERENCES

• Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1992)
• Miller, C., et al.: J. Biol. Chem., 272, 32824 (1992)
• Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1992)