1-(benzyloxy)-2-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

• ChemBase ID: 148741
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: C/C=C/c1ccc(c(c1)OC)OCc1ccccc1
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
• InChIKey: YKSSSKBJDZDZTD-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: isoeugenol benzyl ether
• Synonyms: trans-Isoeugenyl benzyl ether; 1-苄氧基-2-甲氧基-4-丙烯基苯

Database IDs

• CAS Number: 92666-21-2
• MDL Number: MFCD00026985
• PubChem SID: 162242916; 24901847
• PubChem CID: 764139
• FEMA ID: 3698
• Council of Europe Number: 522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5057135
• LogD (pH = 7.4): 4.5057135
• Log P: 4.5057135
• Molar Refractivity: 78.9568 cm^3
• Polarizability: 30.35059 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)
• Organoleptic: floral; spicy; sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Linear Formula: C6H5CH2OC6H3-2-(OCH3)-4-CH=CHCH3

DETAILS

Sigma Aldrich - W369802

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