(2E)-1,3-diphenylprop-2-en-1-yl acetate

• ChemBase ID: 141798
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: CC(=O)OC(/C=C/c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)OC(c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O2/c1-14(18)19-17(16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h2-13,17H,1H3/b13-12+
• InChIKey: UVJZGFKZGQSKDV-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-diphenylprop-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-1,3-diphenylprop-2-en-1-yl acetate
• Synonyms: Acetic acid trans-1,3-diphenylallyl ester; trans-3-Acetoxy-1,3-diphenylpropene; (±)-trans-1,3-Diphenylallyl acetate; 反式-3-乙酰氧基-1,3-二苯基丙烯; (±)-反式-1,3-二苯基烯丙基乙酸酯

Database IDs

• CAS Number: 87751-69-7
• MDL Number: MFCD15144823
• Beilstein Number: 3610772
• PubChem SID: 162236032
• PubChem CID: 6329567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0411773
• LogD (pH = 7.4): 4.0411773
• Log P: 4.0411773
• Molar Refractivity: 76.6268 cm^3
• Polarizability: 29.756062 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥96.5% (GC); 97%
• Empirical Formula (Hill Notation): C17H16O2

DETAILS

Sigma Aldrich - 712973

Packaging
1 g in glass bottle