Propylacetoacetat

Propyl acetoacetate

HCID 74507

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Grundinformationen

CAS: 1779-60-8
Standard-SMILES: CCCOC(=O)CC(C)=O
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
Summenformel: C7H12O3
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,07864424

Namen und Bezeichner

Bevorzugter Name: Propyl acetoacetate
IUPAC: propyl 3-oxobutanoate
Lokaler Name: Propylacetoacetat
Englischer Name: ACETOACETIC ACID N-PROPYL ESTER
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

Propyl acetoacetate1779-60-8Propyl 3-oxobutanoateBUTANOIC ACID, 3-OXO-, PROPYL ESTERn-propyl acetoacetateDHP3NNH2R6EINECS 217-223-6NSC-42862AI3-19258DTXSID60170394NSC 42862RefChem:869726

Weitere Namen anzeigen

3-oxo-butanoicacipropylesterPropyl 3-oxo-butyratePropyl Acetoacetate >Acetoacetic n-propyl ester3-Oxobutanoic acid propyl ester

DTXCID4092885217-223-6Acetoacetic acid n-propyl esterAcetoacetic acid, propyl esterpropylacetoacetateMFCD00059405Acetoacetic Acid Propyl EsterAcetoacetic n-propyl ester

Datenbank-Bezeichner

CAS: 1779-60-8
PubChem CID: 74507
DTXSID: DTXSID60170394
UNII: DHP3NNH2R6
EC Number: 217-223-6
Nikkaji: J101.362I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-160 °C(Solv: ethyl ether (60-29-7))
Siedepunkt: 194 °C · 194 °C
Dichte: 1.01 · 1.01
Brechungsindex: 1.42 · 1.4200-1.4240
pka: 10.69 · 10.69±0.46(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
InChI: 1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
SMILES: CCCOC(=O)CC(C)=O
LogP: 0.877 · 0.877 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Regulatorische Informationen

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Sicherheitsdaten

wgk: WGK 3
hs_code: 2918300090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenPropyl Acetoacetate is used as a reagent in the synthesis of 3,4-dihydropyrimidin-2(1H)-ones as a novel class of potent and selective A2B adenosine receptor antagonists.