Methyl pivaloylacetate

HCID 99597CAS 55107-14-7

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Grundinformationen

Standard-SMILES: COC(=O)CC(=O)C(C)(C)C
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
Summenformel: C8H14O3
Durchschnittliche Molmasse: 158,19 g/mol
Monoisotopische Masse: 158,09429431

Namen und Bezeichner

Bevorzugter Name: Methyl pivaloylacetate
IUPAC: methyl 4,4-dimethyl-3-oxopentanoate
Englischer Name: Methyl pivaloylacetate
Summenformel: C8H14O3
Molmasse: 158.2

Namen und Synonyme

Methyl 4,4-dimethyl-3-oxopentanoateMethyl pivaloylacetateMethyl 4,4-dimethyl-3-oxovaleratePentanoic acid, 4,4-dimethyl-3-oxo-, methyl esterPivaloylacetic Acid Methyl EsterMethyl 4,4,4-trimethylacetoacetateUNII-99CQ34TA4Y99CQ34TA4YDTXSID2042149Methyl 4,4,4-trimethyl-3-oxobutanoateEINECS 259-481-24,4-Dimethyl-3-oxovaleric Acid Methyl Ester

Weitere Namen anzeigen

MPVAMethylpivaloylacetatMethylepivaloylacetateOseltamivir Impurity 84Methylpivaloylacetate,98%4,4-dimethyl-3-oxohexanoate

NSC 246205Methyl 3-oxo-4,4-dimethylpentanoateNSC-246205DTXCID0022149XTXCFTMJPRXBBC-UHFFFAOYSA-METHYL TERT-BUTYLCARBONYLACETATE4,4-dimethyl-3-oxopentanoic acid methyl ester1-METHOXY-4,4-DIMETHYL-1,3-DIOXOPENTANE

Datenbank-Bezeichner

CAS: 55107-14-7
PubChem CID: 99597
DTXSID: DTXSID2042149
ChEMBL: CHEMBL3182661
UNII: 99CQ34TA4Y
EC Number: 259-481-2
Nikkaji: J208.911D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Siedepunkt: 67 · 67-70 °C13 mm Hg(lit.)
Dichte: 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
Dampfdruck: 0.4 mm · 0.4 mm Hg ( 20 °C)
Brechungsindex: 20 · n20/D 1.487(lit.)
Flammpunkt: 171 °F · 171 °F
storage temp.: Store at room temperature
Aggregatzustand: Liquid
pka: 10.78 · 10.78±0.46(Predicted)
Wichte: 0.99 · 0.99
Farbe: Clear colorless
BRN: 1764796 · 1764796
InChI: InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(=O)C(C)(C)C
CAS Datenbank: 55107 · 55107-14-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester(55107-14-7)
EPA chemische Informationen: 4 · Methyl 4,4,4-trimethylacetoacetate (55107-14-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 02-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22300

Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 4,4-dimethyl-3-oxopentanoate has been used:as substarte during InCl3-catalyzed syntheses of some new dibenzo(d,f)(1,3)dioxepines and 12H-dibenzo(d,g)(1,3)dioxocin derivativesin the preparation of neat α-oxoketene, carbomethoxypivaloylketene