Pentanoic acid, 2,4-dioxo-, ethyl ester
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Pentanoic acid, 2,4-dioxo-, ethyl ester
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CAS No:
615-79-2
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Formula:
C7H10O4
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Chemical Name:
Pentanoic acid, 2,4-dioxo-, ethyl ester
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Synonyms:
Pentanoic acid,2,4-dioxo-,ethyl ester;Valeric acid,2,4-dioxo-,ethyl ester;Ethyl 2,4-dioxovalerate;Ethyl acetopyruvate;Ethoxalylacetone;Ethyl 2,4-dioxopentanoate;Ethyl (acetylmethyl)glyoxylate;Ethyl acetylpyruvate;2,4-Dioxopentanoic acid ethyl ester;NSC 1243;NSC 97434
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CAS No:
Pentanoic acid, 2,4-dioxo-, ethyl ester Basic Attributes
158.15
158.15
607062
210-447-5
1243
DTXSID10210476
29183000
Characteristics
60.4
0.2
Clear yellow Liquid
1.1±0.1 g/cm3
18 °C
214 °C
>230 °F
1.426
Miscible with water, ether,chloroform, methanol and ethanol.
2-8°C
Safety Information
IRRITANT
NONH for all modes of transport
3
22-36/37/38
23-24/25-36-26
Xn
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Pentanoic acid, 2,4-dioxo-, ethyl ester Use and Manufacturing
Derived from the condensation of oxalic acid diester and acetone (Krebs reaction). Sodium methoxide was dropped into diethyl oxalate and acetone at 40-45°C, kept for 1 hour, and concentrated sulfuric acid was added dropwise to pH=3.5 under cooling. The reactant was extracted with benzene, and the extract was evaporated to remove benzene and then subjected to vacuum distillation. Collect 130-132°C (4.93kPa) fractions to obtain the product ethyl acetylacetonate.
Intermediate for pharmaceutical sulfamethoxazole.
Computed Properties
Molecular Weight:158.15
XLogP3:0.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:158.05790880
Monoisotopic Mass:158.05790880
Topological Polar Surface Area:60.4
Heavy Atom Count:11
Complexity:183
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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