α-Acetyl-γ-butyrolacton

ABL · 3-acetyldihydrofuran-2(3H)-one · α-Acetyl-γ-butyrolactone · ACETYLBUTYROLACTONE · α-Acetylbutyrolactone · a-Acetyl-y-Butyrolactone · alpha-Acetylbutyrolactone · 2-ACETYL-GAMMA-BUTYROLACTONE

https://huagongshe.com/de/chemical/10601

Molekülstruktur von α-Acetyl-γ-butyrolacton

Identifikatoren & physikalische Daten

CAS No.	517-23-7
Summenformel	C6H8O3
Durchschnittliche Molmasse	128,13 g/mol
Monoisotopische Masse	128,04734412 g/mol
SMILES	CC(=O)C1CCOC1=O
InChIKey	OMQHDIHZSDEIFH-UHFFFAOYSA-N
PubChem CID	10601
ChEMBL	CHEMBL3187921
ChEBI	CHEBI:179633
EC No.	208-235-2
DTXSID	DTXSID6044436
Lokaler Name	α-Acetyl-γ-butyrolacton

Chemische & physikalische Eigenschaften

XLogP	0,1
Polarare Oberfläche (TPSA)	43,4
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	9
Formalladung	0
Komplexität	150
Stoffklassen	Other Classes -> Lactones
Lipide	Fatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
Physical Description	LiquidLiquid with an ester-like odor[Merck Index] Clear colorless to pale yellow liquid[Acros Organics MSDS]
Schmelzpunkt	<25 °C
Siedepunkt	107-108 °C5 mm Hg(lit.)
Dichte	1.19 g/mL at 25 °C(lit.)
Dampfdruck	0.131Pa at 20℃
Brechungsindex	n20/D 1.459(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	200g/l310 g/L (20 ºC)
pKa (Säurekonstante)	12.00±0.20(Predicted)
Aggregatzustand	Liquid
Farbe	Clear
Biologische Quelle	human
Merck	14,83
Specific Activity	717-971nmol/min·mg
BRN	112676
Stabilität	Stable. Incompatible with strong oxidizing agents, strong bases.
InChI	1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChIKey	OMQHDIHZSDEIFH-UHFFFAOYSA-N
SMILES	CC(=O)C1CCOC1=O
LogP (Verteilungskoeffizient)	-0.43 at 22℃
CAS Datenbank	517-23-7(CAS DataBase Reference)
NIST chemische Informationen	2(3H)-Furanone, 3-acetyldihydro-(517-23-7)
EPA chemische Informationen	2(3H)-Furanone, 3-acetyldihydro- (517-23-7)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 0.5% (1 of 202) of reports.WarningH315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]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 (click each P-code to see the statement)Aggregated GHS information provided per 202 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: 2(3H)-Furanone, 3-acetyldihydro-2(3H)-Furanone, 3-acetyldihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(3H)-Furanone, 3-acetyldihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/257152-Acetyl-gamma-butyrolactone: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	A skin and mucous membrane irritant[Merck Index] A skin and strong eye irritant[ECHA REACH Registrations] An irritant[Acros Organics MSDS] See beta-Butyrolactone and Butyrolactone.
Hazard Classes and Categories	Skin Irrit. 2 (97.5%)
Wassergefährdungsklasse (WGK)	1
TSCA-Inventar-Status	TSCA listed
Zollcode	29322980
RTECS-Nr.	LU3456000
R-Sätze (R)	36/37/38-61
Gefahrensymbole	Xi,T
Sicherheitshinweise (S)	26-36-37/39-45-53
Lagerklasse	10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

An intermediate in the synthesis of 2,4-disubstituted pyridines. A fluorogenic reagent for the spectrofluorimetric determination of primary amines.