(4-methoxyphenyl)methyl acetate

• ChemBase ID: 120228
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(OCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)COC(=O)C
• InChI: InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: HFNGYHHRRMSKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl acetate
• IUPAC Traditional name: (4-methoxyphenyl)methyl acetate
• Synonyms: 4-methoxybenzyl acetate; Anisyl acetate; 乙酸茴香酯

Database IDs

• CAS Number: 104-21-2
• EC Number: 203-185-8
• MDL Number: MFCD00038509
• PubChem SID: 24900858; 162214581
• PubChem CID: 7695
• FEMA ID: 2098
• Council of Europe Number: 209
• Flavis Number: 9.019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4893502
• LogD (pH = 7.4): 1.4893502
• Log P: 1.4893502
• Molar Refractivity: 48.4886 cm^3
• Polarizability: 19.133236 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.107 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)
• Organoleptic: almond; cherry; coumarin; creamy; lilac; fruity; plum; sweet; vanilla

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CO2CH2C6H4-4-(OCH3)
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W209805

Biochem/physiol Actions
Taste at 30 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum