({[(2Z)-4-(benzyloxy)but-2-en-1-yl]oxy}methyl)benzene

• ChemBase ID: 148120
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: c1ccc(cc1)COC/C=C\COCc1ccccc1
• Canonical SMILES: O(Cc1ccccc1)C/C=C\COCc1ccccc1
• InChI: InChI=1S/C18H20O2/c1-3-9-17(10-4-1)15-19-13-7-8-14-20-16-18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7-
• InChIKey: SHOJWWNYFPQUHH-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2Z)-4-(benzyloxy)but-2-en-1-yl]oxy}methyl)benzene
• IUPAC Traditional name: ({[(2Z)-4-(benzyloxy)but-2-en-1-yl]oxy}methyl)benzene
• Synonyms: cis-1,4-Dibenzyloxy-2-butene; cis-1,4-二苄氧基-2-丁烯

Database IDs

• CAS Number: 68972-96-3
• MDL Number: MFCD00274311
• PubChem SID: 162242297; 24869082
• PubChem CID: 11086763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0537357
• LogD (pH = 7.4): 4.0537357
• Log P: 4.0537357
• Molar Refractivity: 83.5998 cm^3
• Polarizability: 32.15009 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.046 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.551(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Impurities: <5% trans-isomer
• Linear Formula: C6H5CH2OCH2CH=CHCH2OCH2C6H5

DETAILS

Sigma Aldrich - 455768

Packaging
5 mL in glass bottle