(2H11)pentyl 4-hydroxybenzoate

• ChemBase ID: 176351
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1c(ccc(c1)C(=O)OCCCCC)O
• Canonical SMILES: CCCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
• InChIKey: ZNSSPLQZSUWFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₁)pentyl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₁₁)pentyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid Pentyl-d11 Ester; 4-Hydroxybenzoic Acid n-Amyl-d11 Ester; Amyl-d11 p-Hydroxybenzoate; NSC 309817-d11; Pentyl-d11 4-Hydroxybenzoate; Pentyl-d11 p-Hydroxybenzoate; Pentyl-d11 Paraben

Database IDs

• PubChem SID: 164232261
• PubChem CID: 57369375

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.441194
• LogD (pH = 7.4): 3.4086661
• Log P: 3.441625
• Molar Refractivity: 58.5388 cm^3
• Polarizability: 22.716536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P283802

Labelled Pentylparaben. An antimicrobial agent used in cosmetic products.

REFERENCES

• Liu, H., et al.: Chem. Res. Toxicol., 19, 1540 (2006)
• Roberts, W., et al.: J. Pharm. Sci., 90, 1318 (2006)
• Magnusson, B., et al.: J. Invest. Dermatol., 122, 993 (2006)