2-methoxy-4-(prop-1-en-1-yl)phenyl 2-phenylacetate

• ChemBase ID: 147772
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: C/C=C/c1ccc(c(c1)OC)OC(=O)Cc1ccccc1
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OC(=O)Cc1ccccc1
• InChI: InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3
• InChIKey: YYLCMLYMJHKLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(prop-1-en-1-yl)phenyl 2-phenylacetate
• IUPAC Traditional name: 2-methoxy-4-(prop-1-en-1-yl)phenyl 2-phenylacetate
• Synonyms: Isoeugenyl phenylacetate, mixture of cis and trans; 苯乙酸-2-甲氧基-4-(1-丙烯基)-苯基酯

Database IDs

• CAS Number: 120-24-1
• EC Number: 204-381-6
• MDL Number: MFCD00048596
• PubChem SID: 162241955; 24901121
• PubChem CID: 6114390
• FEMA ID: 2477
• Council of Europe Number: 237
• Flavis Number: 9.71

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.380512
• LogD (pH = 7.4): 4.380512
• Log P: 4.380512
• Molar Refractivity: 83.7353 cm^3
• Polarizability: 32.23124 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.119 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.577(lit.)
• Organoleptic: apple; cinnamon; honey; spicy; sweet

Safety Information

• German water hazard class: 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Linear Formula: C6H5CH2CO2C6H3-2-(OCH3)-4-(CH=CHCH3)

DETAILS

Sigma Aldrich - W247707

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