Diethyl benzylidenemalonate - CAS 5292-53-5

Catalog:	BB027987
Product Name:	Diethyl benzylidenemalonate
CAS:	5292-53-5
Synonyms:	diethyl 2-benzylidenepropanedioate

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Computed Properties

IUPAC Name:	diethyl 2-benzylidenepropanedioate
Description:	Diethyl benzylidenemalonate (CAS# 5292-53-5) is a useful research chemical.
Molecular Weight:	248.27
Molecular Formula:	C14H16O4
Canonical SMILES:	CCOC(=O)C(=CC1=CC=CC=C1)C(=O)OCC
InChI:	InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChI Key:	VUWPIBNKJSEYIN-UHFFFAOYSA-N
Boiling Point:	215-217 ℃ / 30 mmHg (lit.)
Purity:	98+ %
Density:	1.107 g/cm³
MDL:	MFCD00009149
LogP:	2.19620

Publication Number	Title	Priority Date
WO-2021180839-A1	Anti-aging care composition comprising perfumes	20200313
KR-102137947-B1	Composition for blocking blue-light	20200306
KR-102174587-B1	Cosmetic composition of oil-in-water type for blocking harmful rays	20200306
KR-102174588-B1	Cosmetic composition of water-in-oil type for blocking harmful rays	20200306
CN-113382738-A	Skin treatment methods and compositions for transdermal delivery of active agents	20200110

PMID	Publication Date	Title	Journal
21588242	20100703	Diethyl 4-hy-droxy-4-methyl-6-oxo-2-phenyl-cyclo-hexane-1,3-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online
21580591	20100306	Diethyl 2-[(N-benzyl-N-methyl-amino)(phen-yl)meth-yl]propane-dioate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, and P501
Signal Word:	Warning

Complexity:	294
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	248.10485899
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	248.10485899
Rotatable Bond Count:	7
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1