1-(Phenylmethyl) propanedioate
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1-(Phenylmethyl) propanedioate
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CAS No:
40204-26-0
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Formula:
C10H10O4
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Chemical Name:
1-(Phenylmethyl) propanedioate
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Synonyms:
Propanedioic acid,1-(phenylmethyl) ester;Propanedioic acid,mono(phenylmethyl) ester;1-(Phenylmethyl) propanedioate;Monobenzyl malonate;Benzyl hemimalonate;Malonic acid monobenzyl ester;2-(Benzyloxycarbonyl)acetic acid;Benzyl hydrogen malonate;(Benzyloxycarbonyl)acetic acid;3-(Benzyloxy)-3-oxopropanoic acid;3-Oxo-3-phenylmethoxypropanoic acid
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CAS No:
Description
ChEBI: A dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol.
Solid
3-(benzyloxy)-3-oxopropanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol.
Safety Information
NONH for all modes of transport
3
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
1-(Phenylmethyl) propanedioate Use and Manufacturing
To a flame dried 150 mL pressure tube under argon was added Meldrum’s acid (2.00 g, 13.8 mmol) and anhydrous MeCN (40 mL).To the resulting solution was added benzyl alcohol (1.44 mL, 13.8 mmol), the tube was tightly capped, and refluxed overnight. The reaction was concentrated under reduced pressure and purified with column chromatography (70/30 hexanes/EtOAc) to give 16b (1.28 g, 6.59 mmol) as a colorless oil in 48percent yield.
Computed Properties
Molecular Weight:194.18
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:194.05790880
Monoisotopic Mass:194.05790880
Topological Polar Surface Area:63.6
Heavy Atom Count:14
Complexity:206
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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