Methyl 4-methyl-3-oxopentanoate

HCID 2759969CAS 42558-54-3

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Grundinformationen

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

Überblick

See also: Pentanoic acid, 4-methyl-3-oxo-, methyl ester (annotation moved to).

Namen und Bezeichner

Bevorzugter Name: Methyl 4-methyl-3-oxopentanoate
IUPAC: methyl 4-methyl-3-oxopentanoate
Englischer Name: Methyl isobutyrylacetate
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

methyl 4-methyl-3-oxopentanoateEC 418-900-0RefChem:816532418-900-042558-54-3Methyl isobutyrylacetateMethyl 4-methyl-3-oxovaleratemethylisobutyrylacetate4-Methyl-3-oxovaleric Acid Methyl EsterIsobutyrylacetic Acid Methyl EsterMFCD00040499methyl 4-methyl-3-oxo-pentanoate

Weitere Namen anzeigen

MIBAMethyl isobutyrylacetate ,98%IBEM-3-oxopentanoateBUTTPARK 30\10-63Methyl 4-methyl-3-oxMethyl Isobutyryacetate

methyl 3-oxo-4-methylpentanoateDTXSID403749744-methyl-3-oxopentanic acid methyl ester4-methyl-3-oxo-pentanoic acid methyl esterEN300-21076Iso-butyryl methyl acetateMethyl 4-methy-2,2-dimethyl-1,3-dioxane-4-Acetate

Datenbank-Bezeichner

CAS: 42558-54-3
PubChem CID: 2759969
DTXSID: DTXSID40374974
EC Number: 418-900-0
Nikkaji: J765.603C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
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

Physikochemische Eigenschaften

Schmelzpunkt: -75 °C · -75°C
Siedepunkt: 55 · 55-57 °C15 hPa(lit.)
Dichte: 1.013 g/mL · 1.013 g/mL at 20 °C(lit.)
Dampfdruck: 1.46 hPa · 1.46hPa at 25℃
Brechungsindex: 1.4265 · 1.4265
Flammpunkt: 79 °C · 79°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 43.6 g/l · 43.6g/l
pka: 10.59 · 10.59±0.46(Predicted)
Aggregatzustand: Oil
Farbe: Colourless
PH: 4.8 · 4.8 (10g/l, H2O, 20℃)
Explosionsgrenze: 1.29 % · 1.29%(V)
Wasserlöslichkeit: 43.6 g/L · 43.6g/L at 20℃
BRN: 1857823 · 1857823
InChI: 1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
InChIKey: HNNFDXWDCFCVDM-UHFFFAOYSA-N
SMILES: O(C)C(=O)CC(=O)C(C)C
LogP: 0.21 at · 0.21 at 25℃
CAS Datenbank: 42558 · 42558-54-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (4 of 8) of reports.

Danger

H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26015

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

Sicherheitsdaten

wgk: 1
hs_code: 29183000
risk_code: 36/38
safety_code: 26-36-24/25
Speicherklasse: 10 - Combustible liquids
Selbstentzündungstemperatur: 280°C

Chemie und Industrie

Anwendungen

VerwendenMethyl isobutyrylacetate is used for the synthesis if heterocycles (Furane, Pyrazolone, Chinilone) and building block for pharmaceuticals (reducer of cholesterol). Product Data Sheet