1,9-diphenylnona-1,3,6,8-tetraen-5-one

• ChemBase ID: 149709
• Molecular Formular: C21H18O
• Molecular Mass: 286.36702
• Monoisotopic Mass: 286.1357652
• SMILES: c1ccc(cc1)/C=C/C=C/C(=O)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H
• InChIKey: RLJALOQFYHCJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diphenylnona-1,3,6,8-tetraen-5-one; (1E,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
• IUPAC Traditional name: 1,9-diphenylnona-1,3,6,8-tetraen-5-one; (1E,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
• Synonyms: 1,9-Diphenyl-1,3,6,8-nonatetraen-5-one; Dicinnamalacetone; Dicinnamylideneacetone; 1,9-Diphenyl-1,3,6,8-nonatetraen-5-one; 1,9-二苯基-1,3,6,8-壬四烯-5-酮; 二肉桂丙酮; 1,9-联联苯-1,3,6,8-壬四烯-5-酮

Database IDs

• CAS Number: 622-21-9
• EC Number: 210-724-0
• MDL Number: MFCD00004792
• PubChem SID: 162243871; 24853725
• PubChem CID: 5378259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8795753
• LogD (pH = 7.4): 5.8795753
• Log P: 5.8795753
• Molar Refractivity: 97.6644 cm^3
• Polarizability: 35.89758 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 141-143°C; 144-145 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (C6H5CH=CHCH=CH)2CO

DETAILS

Sigma Aldrich - 229067

Application
Indicator (yellow to bright red) for detection of excess hydrogen halides in many organic solvents (except alcohols).
Packaging
5 g in glass bottle