2,2-Dimethyl-4-butyrolactone

HCID 94746CAS 3709-08-8

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Grundinformationen

Standard-SMILES: CC1(C)CCOC1=O
InChIKey: UPVAIJPDWVTFKT-UHFFFAOYSA-N
Summenformel: C6H10O2
Durchschnittliche Molmasse: 114,14 g/mol
Monoisotopische Masse: 114,06807956

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 2,2-Dimethyl-4-butyrolactone
IUPAC: 3,3-dimethyloxolan-2-one
Englischer Name: alpha,alpha-Dimethyl-gamma-butyrolactone
Summenformel: C6H10O2
Molmasse: 114.14

Namen und Synonyme

3709-08-82(3H)-Furanone, dihydro-3,3-dimethyl-2,2-Dimethyl-4-butyrolactonealpha-DMgBL6MQY4D3RG7NSC-1094DTXSID30190584RefChem:441365DTXCID70113075alpha, alpha-dimethyl-gamma-butyrolactonealpha,alpha-Dimethyl-gamma-butyrolactone3,3-dimethyldihydrofuran-2(3h)-one

Weitere Namen anzeigen

-Dimethyl-γ3,3-dimethyloxolan-2-oneGAMMA-DIMETHYL BUTYROLACTONEα,α-Dimethyl-γ-butyrolactoneα,α-Dimethyl-γ-butyrolactrone3,3-dimethyldihydrofuran-2(3H)α,α-Dimethyl-γ-butyrolactone>

3,3-dimethyloxolan-2-oneMFCD03844788Dihydro-3,3-dimethyl-2(3H)-furanone2,2-dimethylbutyrolactoneButyric acid, 2,2-dimethyl-4-hydroxy-, g-lactoneFuranone, dihydrodimethyl-DimethylbutanolidNSC1094

Datenbank-Bezeichner

CAS: 3709-08-8
PubChem CID: 94746
DTXSID: DTXSID30190584
ChEMBL: CHEMBL33962
UNII: 6MQY4D3RG7
EC Number: 680-001-6
Nikkaji: J377.659J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 116

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 6 °C · 6 °C
Siedepunkt: 194 °C · 194 °C / 27mmHg
Dichte: 1.01 · 1.01
Brechungsindex: 1.43 · 1.4300-1.4340
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow
InChI: InChI=1S/C6H10O2/c1-6(2)3-4-8-5(6)7/h3-4H2,1-2H3
InChIKey: UPVAIJPDWVTFKT-UHFFFAOYSA-N
SMILES: O1CCC(C)(C)C1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H227 (66.7%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.