butyl 4-hydroxybenzoate

• ChemBase ID: 104851
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCCCOC(=O)c1ccc(O)cc1
• 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: butyl 4-hydroxybenzoate
• IUPAC Traditional name: butylparaben
• Synonyms: p-Hydroxybenzoic acid n-butyl ester; BUTYL-p-HYDROXYBENZOATE; 4-Hydroxybenzoic Acid Butyl Ester; 4-(Butoxycarbonyl)phenol; Aseptoform Butyl; Butoben; Butyl 4-Hydroxybenzoate; Butyl Butex; Butyl Tegosept; Butyl Chemosept; n-Butylparaben; Preserval B; Solbrol B; Butyl Paraben; Butyl paraben; n-Butyl p-hydroxybenzoate; p-HYDROXYBENZOIC ACID n-BUTYL ESTER; butyl parabenbutyl parahydroxybenzoatebutyl p-hydroxybenzoate; Butylparaben; SPF; Butyl 4-hydroxybenzoate; Butylparaben; Butylparaben; 4-Hydroxybenzoic acid n-butyl ester; n-Butyl 4-hydroxybenzoate; Butyl 4-hydroxybenzoate; 对羟基苯甲酸丁酯; 对羟基苯甲酸正丁酯; 4-羟基苯甲酸丁酯; 对羟基苯甲酸正丁酯

Database IDs

• CAS Number: 94-26-8
• EC Number: 202-318-7
• MDL Number: MFCD00016478
• Beilstein Number: 1103741
• Merck Index: 141584
• PubChem SID: 162092079; 24878733; 24895855; 24900915
• PubChem CID: 7184
• CHEMBL: 459008
• Chemspider ID: 6916
• FEMA ID: 2203
• KEGG ID: D01420
• Unique Ingredient Identifier: 3QPI1U3FV8
• Wikipedia Title: Butylparaben
• Council of Europe Number: 525
• Flavis Number: 9.754

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: 20.877161 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetone, ethanol, chloroform, glycerin, propylene glycol, slightly soluble in H₂O; DMSO; Ethyl Acetate
• Apperance: colorless, odorless, crystalline powder; White Solid
• Melting Point: 67-70 °C(lit.); 67-71°C; 68-69°C; 68-70 °C; 68-70°C
• Boiling Point: 156-157 °C/3.5 mmHg(lit.)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: DH1980000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (GC); 95+%; 99+%
• Grade: NI; SAJ first grade
• Pharmacopeia Traceability: traceable to PhEur B1217000; traceable to USP 1084000
• Linear Formula: HOC6H4CO2(CH2)3CH3
• Empirical Formula (Hill Notation): C11H14O3

DETAILS

MP Biomedicals - 05222907

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157418

Crystalline

Sigma Aldrich - 54680

Packaging
1 kg in poly bottle
50, 250 g in poly bottle

Sigma Aldrich - W220302

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Toronto Research Chemicals - B693600

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)