(1e,4e)-1,5-Di-p-tolylpenta-1,4-dien-3-one - CAS 621-98-7

Catalog:	BB063297
Product Name:	(1e,4e)-1,5-Di-p-tolylpenta-1,4-dien-3-one
CAS:	621-98-7
Synonyms:	(1E,4E)-1,5-Di-p-tolylpenta-1,4-dien-3-one; (1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one; BIS-(4-METHYLSTYRYL) KETONE; Di(p-xylidene)acetone; Bis[(E)-4-methylstyryl] ketone

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	(1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one
Description:	(1e,4e)-1,5-di-p-tolylpenta-1,4-dien-3-one (cas# 621-98-7) is a useful research chemical.
Molecular Weight:	262.34
Molecular Formula:	C19H18O
Canonical SMILES:	CC1=CC=C(C=C1)C=CC(=O)C=CC2=CC=C(C=C2)C
InChI:	InChI=1S/C19H18O/c1-15-3-7-17(8-4-15)11-13-19(20)14-12-18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+
InChI Key:	GPAAWNJDOIZWQD-PHEQNACWSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	316
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	262.135765193
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	262.135765193
Rotatable Bond Count:	4
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8