2-methylpropyl 4-hydroxybenzoate

• ChemBase ID: 21902
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(cc1)O)OCC(C)C
• 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-methylpropyl 4-hydroxybenzoate
• IUPAC Traditional name: isobutyl-4-hydroxybenzoate
• Synonyms: ISOBUTYL p-HYDROXYBENZOATE; Isobutyl 4-hydroxybenzoate; Isobutyl 4-hydroxybenzoate; 4-Hydroxybenzoic Acid 2-Methylpropyl Ester; 2-Methylpropyl p-Hydroxybenzoate; Isobutyl 4-Hydroxybenzoate; Isobutyl p-Hydroxybenzoate; p-Hydroxybenzoic Acid Isobutyl Ester; Isobutyl Paraben; 4-Hydroxybenzoic acid isobutyl ester; Isobutyl paraben; 4-羟基苯甲酸异丁酯

Database IDs

• CAS Number: 4247-02-3
• EC Number: 224-208-8
• MDL Number: MFCD00020167
• Beilstein Number: 2642305
• PubChem SID: 160985209
• PubChem CID: 20240

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: 20.87716 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 74-78°C; 75-80 °C; 76-79°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: DH2247000
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• TSCA Listed: false; 否
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14O3

DETAILS

Sigma Aldrich - 715077

Packaging
25 g in glass bottle

Toronto Research Chemicals - I780100

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)