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622-21-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:149709 http://www.chembase.cn/molecule-149709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
622-21-9
EC Number
210-724-0
MDL Number
MFCD00004792
PubChem SID
24853725
162243871
PubChem CID
5378259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5378259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8795753  LogD (pH = 7.4) 5.8795753 
Log P 5.8795753  Molar Refractivity 97.6644 cm3
Polarizability 35.89758 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-143°C expand Show data source
144-145 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
(C6H5CH=CHCH=CH)2CO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 229067 external link
Application
Indicator (yellow to bright red) for detection of excess hydrogen halides in many organic solvents (except alcohols).
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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