ethyl 4-methoxybenzoate

• ChemBase ID: 145163
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: FHUODBDRWMIBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methoxybenzoate
• IUPAC Traditional name: ethyl 4-methoxybenzoate
• Synonyms: Ethyl p-anisate; Ethyl p-anisate; 4-Methoxybenzoic acid ethyl ester; Ethyl 4-methoxybenzoate; Ethyl 4-methoxybenzoate; 茴香酸乙酯; 4-甲氧基苯甲酸乙酯

Database IDs

• CAS Number: 94-30-4
• EC Number: 202-320-8
• MDL Number: MFCD00015151
• Beilstein Number: 2209700
• PubChem SID: 24901059; 162239373
• PubChem CID: 60979
• FEMA ID: 2420
• Council of Europe Number: 249
• Flavis Number: 9.714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1758595
• LogD (pH = 7.4): 2.1758595
• Log P: 2.1758595
• Molar Refractivity: 49.2951 cm^3
• Polarizability: 19.109732 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-8 °C(lit.); 7-8°C
• Boiling Point: 263 °C(lit.); 263°C
• Flash Point: 113 °C; 138°C(280°F); 235.4 °F
• Density: 1.103 g/mL at 25 °C(lit.); 1.111
• Refractive Index: 1.5260; n20/D 1.524(lit.)
• Organoleptic: anise; fruity

Safety Information

• RTECS: BZ4697000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 98+%
• Grade: Halal; NI
• Linear Formula: CH3OC6H4CO2C2H5

DETAILS

Sigma Aldrich - W242004

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