Isopropylacetoacetat

Isopropyl acetoacetate

HCID 68329CAS 542-08-5

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)OC(C)C
InChIKey: GVIIRWAJDFKJMJ-UHFFFAOYSA-N
Summenformel: C7H12O3
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,07864424

Namen und Bezeichner

Bevorzugter Name: Isopropyl acetoacetate
IUPAC: propan-2-yl 3-oxobutanoate
Lokaler Name: Isopropylacetoacetat
Englischer Name: Isopropyl acetoacetate
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

Isopropyl acetoacetateIsopropyl 3-oxobutanoateButanoic acid, 3-oxo-, 1-methylethyl esterUNII-38GTB2C6XCIsopropyl acetylacetate38GTB2C6XC3-Oxobutanoic acid 1-methylethyl esterEINECS 208-798-4EC 208-798-4DTXSID7060253Acetoacetic acid, isopropyl esterISOPROPYL ACETOACETATE [MI]

Weitere Namen anzeigen

IPAAACIPIsopropylacetoactetateIsopropylacetoacetatIsopropyl acetoacetaIsopropyl3-oxobutyrateNimodipine Impurity 67Isopropyl3-oxobutanoateIsopropylAcetoacetate>

ACETOACETIC ACID ISOPROPYL ESTERefChem:149807DTXCID7041627208-798-4GVIIRWAJDFKJMJ-UHFFFAOYSA-N542-08-5propan-2-yl 3-oxobutanoateMFCD00043933

Datenbank-Bezeichner

CAS: 542-08-5
PubChem CID: 68329
DTXSID: DTXSID7060253
UNII: 38GTB2C6XC
EC Number: 208-798-4
Nikkaji: J101.359I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 138

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: -27 °C · -27°C
Siedepunkt: 95 °C52 · 95 °C52 hPa(lit.)
Dichte: 0.989 g/mL · 0.989 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.418
Flammpunkt: 73 °C · 73°C
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: Chloroform, Ethyl Acetate, Methanol, Toluene,
pka: 11.67 · 11.67±0.46(Predicted)
Aggregatzustand: Colourless Liquid
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: Slightly miscible with water.
Merck: 14 · 14,5206
BRN: 1757046 · 1757046
InChI: 1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChIKey: GVIIRWAJDFKJMJ-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)CC(C)=O
LogP: 1.06 · 1.060 (est)
CAS Datenbank: 542 · 542-08-5(CAS DataBase Reference)
EPA chemische Informationen: 3 · Butanoic acid, 3-oxo-, 1-methylethyl ester (542-08-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (69.7%): 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 66 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Butanoic acid, 3-oxo-, 1-methylethyl ester

Butanoic acid, 3-oxo-, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1-methylethyl ester 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: 01-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12824

Hazard Classes and CategoriesSkin Irrit. 2 (69.7%)