2-Acetylbutyrolactone - CAS 517-23-7

Catalog:	BB027563
Product Name:	2-Acetylbutyrolactone
CAS:	517-23-7
Synonyms:	3-acetyloxolan-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-acetyloxolan-2-one
Description:	An intermediate in the synthesis of 2,4-disubstituted pyridines. A fluorogenic reagent for the spectrofluorimetric determination of primary amines.
Molecular Weight:	128.13
Molecular Formula:	C6H8O3
Canonical SMILES:	CC(=O)C1CCOC1=O
InChI:	InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChI Key:	OMQHDIHZSDEIFH-UHFFFAOYSA-N
Boiling Point:	107-108 °C (5 mmHg)
Purity:	Min. 99 %
Density:	1.185 g/cm³
Appearance:	-
MDL:	MFCD00005394
LogP:	0.13850
Quality Standard:	-

Publication Number	Title	Priority Date
CN-113429357-A	Synthesis method of prothioconazole	20210616
CN-113072434-A	Method for preparing cyclopropyl methyl ketone by one-step method	20210401
CN-112979461-A	Full continuous flow preparation method of 3-chloro-4-oxoacetic acid amyl ester	20210226
CN-112939680-A	Double-cropping rice machine transplanting fertilizer and application method thereof	20210129
CN-112794979-A	Preparation method of bionic inspired high-resilience polyurethane elastomer with super-toughness, super-stretching and self-repairing functions	20210121

PMID	Publication Date	Title	Journal
21686155	20110101	Conformationally constrained histidines in the design of peptidomimetics: strategies for the χ-space control	International journal of molecular sciences
20462787	20100901	A blue-emitting organic compound 9-hydroxyl-3-hydroxyethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one: Synthesis, crystal structure and luminescent properties	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
20048419	20100101	A simple hydrogen-bonded chain in (3Z)-3-{1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3H)-one, and a hydrogen-bonded ribbon of centrosymmetric rings in the self-assembled adduct (3Z)-3-{1-[(5-methyl-1H-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3H)-one-6-(2-hydroxyethyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one (1/1)	Acta crystallographica. Section C, Crystal structure communications
18947878	20090101	Complexes of 2-acetyl-gamma-butyrolactone and 2-furancarbaldehyde thiosemicarbazones: antibacterial and antifungal activity	Journal of inorganic biochemistry
16256289	20060318	Application of 2-acetylbutyrolactone to spectrofluorimetry: fluorescence properties of Schiff bases derived from 2-acetylbutyrolactone and spectrofluorimetric determination of primary amine-containing compounds	Journal of pharmaceutical and biomedical analysis

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Carbonyl Compounds

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[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H315 (98.48%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (99.7%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	150
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.047344113
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.047344113
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1