Isopropyl acetoacetate - CAS 542-08-5

Name: Isopropyl acetoacetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028555
Product Name:	Isopropyl acetoacetate
CAS:	542-08-5
Synonyms:	propan-2-yl 3-oxobutanoate

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Computed Properties

IUPAC Name:	propan-2-yl 3-oxobutanoate
Description:	Isopropyl acetoacetate (CAS# 542-08-5) is a compound useful in organic synthesis.
Molecular Weight:	144.17
Molecular Formula:	C7H12O3
Canonical SMILES:	CC(C)OC(=O)CC(=O)C
InChI:	InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChI Key:	GVIIRWAJDFKJMJ-UHFFFAOYSA-N
Boiling Point:	185.8 °C at 760 mmHg
Melting Point:	-27 °C
Purity:	95 %
Density:	0.989 g/cm³
Appearance:	Colourless liquid
MDL:	MFCD00043933
LogP:	0.91710

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[438616-66-1]C14H20N2O
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide
[108397-75-7]C8H10N2O2
2,4,6-Trimethylpyrimidine-5-carboxylic Acid
[56517-33-0]C11H13BrO3
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde
[99-60-5]C7H4ClNO4
2-Chloro-4-nitrobenzoic acid

GHS Hazard Statement:	H315 (71.88%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22220000	20111101	Diisopropyl 1-(4-meth-oxy-phen-yl)-2,6-dimethyl-4-(3-nitro-phen-yl)-1,4-dihydro-pyridine-3,5-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online
19800716	20100101	Synthesis and in vitro microbiological evaluation of novel 4-aryl-5-isopropoxycarbonyl-6-methyl-3,4-dihydropyrimidinones	European journal of medicinal chemistry

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.078644241
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8