(2H9)butyl 4-hydroxybenzoate

• ChemBase ID: 163481
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1c(ccc(c1)C(=O)OCCCC)O
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
• InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)butyl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₉)butyl 4-hydroxybenzoate
• Synonyms: Butyl-d9 Chemosept; n-Butylparaben-d9; Preserval B-d9; SPF-d9; Solbrol B-d9; Butyl-d9 Paraben; 4-Hydroxybenzoic Acid Butyl-d9 Ester; 4-(Butoxy-d9-carbonyl)phenol; Aseptoform Butyl-d9; Butoben-d9; Butyl-d9 4-Hydroxybenzoate; Butyl-d9 Butex; Butyl-d9 Tegosept-d9

Database IDs

• PubChem SID: 162257616
• PubChem CID: 57369250

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9966254
• LogD (pH = 7.4): 2.9640975
• Log P: 2.9970565
• Molar Refractivity: 53.9378 cm^3
• Polarizability: 20.877317 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B693602

Labelled Butylparaben. 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)