Benzylideneacetone - CAS 1896-62-4

Catalog:	BB014652
Product Name:	Benzylideneacetone
CAS:	1896-62-4
Synonyms:	Benzalacetone; 4-Phenylbut-3-en-2-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	(E)-4-phenylbut-3-en-2-one
Description:	Benzylideneacetone acts as an inhibitor of the enzyme phospholipase A2 (PLA2).
Molecular Weight:	146.19
Molecular Formula:	C10H10O
Canonical SMILES:	CC(=O)C=CC1=CC=CC=C1
InChI:	InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChI Key:	BWHOZHOGCMHOBV-BQYQJAHWSA-N
Boiling Point:	260-262 °C
Melting Point:	41.5 °C
Purity:	99+ %
Density:	1.014 g/cm³
Solubility:	1345 mg/L at 25 °C (est)
Appearance:	White to yellow solid
MDL:	MFCD00008779
LogP:	2.28880
Vapor Pressure:	0.009 [mmHg]

Publication Number	Title	Priority Date
CN-113463146-A	Electroplating solution and electroplating process for surface of metal tool	20210810
CN-113416010-A	Raw material grinding aid for cement clinker firing process	20210731
CN-113457736-A	Application of chitosan/cellulose composite microsphere immobilized copper in catalyzing silicon addition reaction of alpha, beta-unsaturated carbonyl compound	20210630
CN-113354206-A	Electroplating degreasing water oil removing equipment and technological process	20210617
CN-113304129-A	Application of mono-ketene monocarbonyl curcumin analogue in preparing antioxidant drugs	20210616

PMID	Publication Date	Title	Journal
25278230	20141101	Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues	Bioorganic & medicinal chemistry letters
22992694	20121104	Selective switchable iron-catalyzed hydrosilylation of carboxylic acids	Chemical communications (Cambridge, England)
22885048	20120921	Gas chromatography with flame ionization detection for determination of additives in an electrolytic Zn bath	Journal of chromatography. A
22899515	20120801	Gas phase retro-Michael reaction resulting from dissociative protonation: fragmentation of protonated warfarin in mass spectrometry	Journal of mass spectrometry : JMS
22692228	20120501	Toxicology and carcinogenesis studies of methyl trans-styryl ketone (CAS NO 1896-62-4) in F344/N rats and B6C3F1 mice (feed and dermal studies)	National Toxicology Program technical report series

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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H315 (97.56%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	152
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	146.073164938
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.073164938
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1