propan-2-yl 4-hydroxybenzoate

• ChemBase ID: 21906
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(OC(C)C)c1ccc(cc1)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: propan-2-yl 4-hydroxybenzoate
• IUPAC Traditional name: isopropyl 4-hydroxybenzoate
• Synonyms: ISOPROPYL p-HYDROXYBENZOATE; Isopropyl 4-hydroxybenzoate; 4-Hydroxybenzoic Acid 1-Methylethyl Ester; 4-Hydroxybenzoic Acid Isopropyl Ester; Isopropyl 4-Hydroxybenzoate; Isopropyl p-Hydroxybenzoate; p-Hydroxybenzoic Acid Isopropyl Ester; Isopropyl Paraben; Isopropylparaben; Isopropyl 4-hydroxybenzoate; 对羟基苯甲酸异丙酯

Database IDs

• CAS Number: 4191-73-5
• EC Number: 224-069-3
• MDL Number: MFCD00016468
• Beilstein Number: 2641564
• PubChem SID: 160985213
• PubChem CID: 20161

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: 19.039219 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 83 - 85°C; 83°C; 84-86°C; 85-87°C
• Hydrophobicity(logP): 2.823

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: DH2250000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

MP Biomedicals - 05201759

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - I872860

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)