2-(2H3)methyl(2H6)propyl 4-hydroxybenzoate

• ChemBase ID: 171758
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1c(ccc(c1)C(=O)OCC(C)C)O
• Canonical SMILES: CC(COC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: XPJVKCRENWUEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₆)propyl 4-hydroxybenzoate
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₆)propyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid 2-Methylpropyl-d9 Ester; 2-Methylpropyl-d9 p-Hydroxybenzoate; Isobutyl-d9 4-Hydroxybenzoate; Isobutyl-d9 p-Hydroxybenzoate; p-Hydroxybenzoic Acid Isobutyl-d9 Ester; Isobutyl-d9 Paraben

Database IDs

• PubChem SID: 164227668
• PubChem CID: 57369507

CALCULATED PROPERTIES

• Acid pKa: 8.499807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9170294
• LogD (pH = 7.4): 2.884486
• Log P: 2.9174607
• Molar Refractivity: 53.8084 cm^3
• Polarizability: 20.877312 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I780102

Labelled Isobutylparaben. 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)