Methyl 3,3-dimethyl-4-pentenoate

HCID 114129CAS 63721-05-1

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Grundinformationen

Standard-SMILES: C=CC(C)(C)CC(=O)OC
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Namen und Bezeichner

Bevorzugter Name: Methyl 3,3-dimethyl-4-pentenoate
IUPAC: methyl 3,3-dimethylpent-4-enoate
Englischer Name: Methyl 3,3-dimethylpent-4-enoate
Summenformel: C8H14O2
Molmasse: 142.2

Namen und Synonyme

Methyl 3,3-dimethylpent-4-enoate63721-05-1Methyl 3,3-dimethyl-4-pentenoate3,3-Dimethyl-4-pentenoic Acid Methyl Ester4-Pentenoic acid, 3,3-dimethyl-, methyl esterEINECS 264-431-83,3-Dimethyl-4-pentenoic acid, methyl esterDTXSID90281204N16OY62SKPenten-4-oic acid, 3,3-dimethyl, methyl esterDTXCID608120MKLKDUHMZCIBSJ-UHFFFAOYSA-

Weitere Namen anzeigen

3,3-Dimethyl-4-pentenoic acid methyl-4-pentenoateMethyl Ben PavilionMethyl 3,3-dimethylp3,3-DiMethyl-4-pentenoicChrysanthemum malathion creamMETHYL 3,3-DIMETHL-4-PENTENOATEmethyl 3，3-dimethyl-4-pentenate

EC 264-431-8RefChem:814637264-431-8InChI=1/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3MFCD00075381UNII-4N16OY62SKSCHEMBL502135CHEMBL3182689

Datenbank-Bezeichner

CAS: 63721-05-1
PubChem CID: 114129
DTXSID: DTXSID9028120
ChEMBL: CHEMBL3182689
UNII: 4N16OY62SK
EC Number: 264-431-8
Nikkaji: J24.710C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Siedepunkt: 59 °C · 59°C 4,4mm
Dichte: 0.899 · 0.899
Brechungsindex: 1.423 · 1.423
Flammpunkt: 107 °F · 107°F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(C)(C)C=C
CAS Datenbank: 63721 · 63721-05-1(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Pentenoic acid, 3,3-dimethyl-, methyl ester (63721-05-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 69 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

Status: No longer Valid Update: 15-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10433

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 3272
hs_code: 2916199590
risk_code: 10
safety_code: 16
hazard_class: 3.2
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information4-Pentenoic acid, 3,3-dimethyl-, methyl ester: ACTIVE

Anwendungen

Verwenden3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.