methyl 4-methoxybenzoate

• ChemBase ID: 69733
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
• InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxybenzoate
• IUPAC Traditional name: methyl anisate; P-anisic acid, methyl ester
• Synonyms: Methyl 4-methoxybenzoate; Methyl p-anisate; Methyl 4-methoxybenzoate; METHYL ANISATE; p-Anisic acid methyl ester; 4-(Methoxycarbonyl)anisole; 4-Methoxybenzoic acid methyl ester; Methyl p-anisate; Methyl p-methoxybenzoate; p-Methoxybenzoic acid methyl ester; Methyl p-anisate; Methyl 4-methoxybenzoate; 对甲氧基苯甲酸甲酯; 对茴香酸甲酯; 4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 121-98-2
• EC Number: 204-513-2
• MDL Number: MFCD00008437
• Beilstein Number: 2208571
• PubChem SID: 24890546; 24846707; 24901244; 24855265; 162035458
• PubChem CID: 8499
• Chemspider ID: 21108577
• FEMA ID: 2679
• Wikipedia Title: Methyl_anisate
• Council of Europe Number: 248
• Flavis Number: 9.713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8190515
• LogD (pH = 7.4): 1.8190515
• Log P: 1.8190515
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 17.273012 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C; 48-51 °C; 48-51°C; 48-52 °C(lit.); 49°C
• Boiling Point: 244°C; 244-245 °C; 244-245 °C(lit.); 244-245°C
• Flash Point: >110°C(230°F); 112 °C; 233.6 °F
• Organoleptic: anise; chocolate; creamy; melon; fruity; sweet; vanilla; woody; spicy

Safety Information

• Storage Warning: IRRITANT
• RTECS: BZ4925000
• German water hazard class: 2
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99% (capillary GC); 95+%; 98%; 98+%; 99%
• Grade: Kosher; NI; purum
• Linear Formula: CH3OC6H4CO2CH3

DETAILS

MP Biomedicals - 05213518

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W267902

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Cocoa, guava, mushroom.
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5, 10 kg in fiber drum

Sigma Aldrich - 253146

Packaging
25, 100 g in poly bottle