(2H7)propan-2-yl 4-hydroxybenzoate

• ChemBase ID: 171940
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1c(ccc(c1)C(=O)OC(C)C)O
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
• InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-2-yl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₇)propan-2-yl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid 1-Methylethyl-d7 Ester; 4-Hydroxybenzoic Acid Isopropyl-d7 Ester; Isopropyl-d7 4-Hydroxybenzoate; Isopropyl-d7 p-Hydroxybenzoate; p-Hydroxybenzoic Acid Isopropyl-d7 Ester; Isopropyl-d7 Paraben

Database IDs

• PubChem SID: 164227850
• PubChem CID: 71749622

CALCULATED PROPERTIES

• Acid pKa: 8.497384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4461067
• LogD (pH = 7.4): 2.4133883
• Log P: 2.4465404
• Molar Refractivity: 49.2316 cm^3
• Polarizability: 19.039322 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 82-86°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I872862

Labelled Isopropylparaben. 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)