methyl 2,4-dioxo-4-phenyl-butanoate - CAS 20577-73-5

Catalog:	BB053589
Product Name:	methyl 2,4-dioxo-4-phenyl-butanoate
CAS:	20577-73-5
Synonyms:	methyl 2,4-dioxo-4-phenyl-butanoate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	methyl 2,4-dioxo-4-phenylbutanoate
Molecular Weight:	206.19
Molecular Formula:	C11H10O4
Canonical SMILES:	COC(=O)C(=O)CC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI Key:	AQYAHPDSJAFBOS-UHFFFAOYSA-N
Boiling Point:	335.6±25.0 °C at 760 mmHg
Purity:	95%
Density:	1.2±0.1 g/cm3
Appearance:	Yellow Crystalline Powder

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	264
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.0579088
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.0579088
Rotatable Bond Count:	5
Topological Polar Surface Area:	60.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5