(4-methoxyphenyl)methyl propanoate

• ChemBase ID: 109348
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCC(=O)OCc1ccc(OC)cc1
• Canonical SMILES: CCC(=O)OCc1ccc(cc1)OC
• InChI: InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
• InChIKey: YWIJRJQYADFRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl propanoate
• IUPAC Traditional name: (4-methoxyphenyl)methyl propanoate
• Synonyms: ANISYL PROPIONATE; 4-Methoxybenzyl propionate; Anisyl propionate; 丙酸-4-甲氧基苯甲醇酯; 丙酸茴香酯

Database IDs

• CAS Number: 7549-33-9
• EC Number: 231-433-5
• PubChem SID: 24900862; 162095051
• PubChem CID: 61417
• FEMA ID: 2102
• Council of Europe Number: 426
• Flavis Number: 9.145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.189886
• LogD (pH = 7.4): 2.189886
• Log P: 2.189886
• Molar Refractivity: 53.1155 cm^3
• Polarizability: 20.971708 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 277 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: floral; fruity; vanilla

Safety Information

• RTECS: DA4934015
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Linear Formula: C2H5CO2CH2C6H4OCH3

DETAILS

MP Biomedicals - 05210725

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W210218

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum