1-Cyclopropyl-1,3-butanedione - CAS 21573-10-4

Catalog:	BB016972
Product Name:	1-Cyclopropyl-1,3-butanedione
CAS:	21573-10-4
Synonyms:	1-cyclopropylbutane-1,3-dione; 1-cyclopropylbutane-1,3-dione

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-cyclopropylbutane-1,3-dione
Description:	1-Cyclopropyl-1,3-butanedione (CAS# 21573-10-4) is a reagent in regioselective synthesis of pyrazolylpyrazolopyrimidine derivatives in aqueous medium for antimicrobial agents.
Molecular Weight:	126.15
Molecular Formula:	C7H10O2
Canonical SMILES:	CC(=O)CC(=O)C1CC1
InChI:	InChI=1S/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
InChI Key:	KLCGMDWRXACELA-UHFFFAOYSA-N
Boiling Point:	198.5 °C at 760 mmHg
Density:	1.1 g/cm³
Appearance:	Colorless to light yellow clear liquid
MDL:	MFCD00511094
LogP:	0.94460

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[59855-96-8]
2-(Methoxymethyl)thiazole-5-carboxylic Acid

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P313, P333+P313, P362, P363, P370+P378, P391, P403+P235, and P501
Signal Word:	Warning

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.068079557
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3