ethyl 4-hydroxybenzoate

• ChemBase ID: 102157
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: CCOC(=O)c1ccc(O)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
• InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxybenzoate
• IUPAC Traditional name: ethylparaben
• Synonyms: ethyl 4-hydroxybenzoate; Ethyl parahydroxybenzoate; Ethyl para-hydroxybenzoate; Ethyl p-hydroxybenzoate; 4-Hydroxybenzoic acid ethyl ester; Ethylparaben; Ethylparaben; Ethylparaben; Ethyl 4-hydroxybenzoate; 4-(Ethoxycarbonyl)phenol; 4-Carbethoxyphenol; Aseptin A; Aseptoform E; Easeptol; Ethyl Butex; Mekkings E; Mycocten; NSC 23514; p-Carbethoxyphenol; Ethyl Paraben; E.C. 1.11.1.6; CATALASE; Ethyl paraben; Ethyl 4-hydroxybenzoate; ETHYL p-HYDROXYBENZOATE; 对羟基苯甲酸乙酯; 尼泊金乙酯; 尼泊金乙酯; 对羟基苯甲酸乙酯; 4-羟基苯甲酸乙酯

Database IDs

• CAS Number: 9001-05-2; 120-47-8
• EC Number: 204-399-4; 232-577-1
• MDL Number: MFCD00002353
• Beilstein Number: 1101972
• Merck Index: 143837
• PubChem SID: 162089554; 24847055
• PubChem CID: 8434
• ATC CODE: D01AE10
• CHEMBL: 15841
• Chemspider ID: 13846749
• KEGG ID: D01647
• MeSH Name: ethyl-p-hydroxybenzoate
• Unique Ingredient Identifier: 14255EXE39
• Wikipedia Title: Ethylparaben

CALCULATED PROPERTIES

• Acid pKa: 8.500252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0295346
• LogD (pH = 7.4): 1.9970232
• Log P: 2.0299654
• Molar Refractivity: 44.8128 cm^3
• Polarizability: 17.203001 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid; Powder
• Melting Point: 105-107°C; 110-120°C; 114-117 °C(lit.); 115–118 °C; 116-118°C
• Boiling Point: 297–298 °C; 297-298 °C(lit.); 297-298°C; 297-298°C dec.
• Flash Point: 248 °C
• Density: 1.2 g/ml

Safety Information

• Storage Condition: 2-8°C; Refrigerator; Room Temperature (15-30°C)
• RTECS: DH2190000; FI4378000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; 97%; 98%; 99%
• Grade: ReagentPlus®; SAJ first grade
• Pharmacopeia Traceability: traceable to PhEur E2425000; traceable to USP 1267000
• Linear Formula: HOC6H4CO2C2H5

DETAILS

MP Biomedicals - 05211207

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151092

Crystalline

MP Biomedicals - 02100402

Fungal suspension from Aspergillus niger. E.C.1.11.1.6 Activity: 1000 units/ml
Unit Definition: One unit decomposes 1.0 μmole of H₂O₂ per minute at pH 7.0, 25°C.

Sigma Aldrich - 111988

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - E925475

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)