3-Methylglutarsaeureanhydrid

3-Methylglutaric anhydride

HCID 77828CAS 4166-53-4

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Grundinformationen

Standard-SMILES: CC1CC(=O)OC(=O)C1
InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N
Summenformel: C6H8O3
Durchschnittliche Molmasse: 128,13 g/mol
Monoisotopische Masse: 128,04734412

Namen und Bezeichner

Bevorzugter Name: 3-Methylglutaric anhydride
IUPAC: 4-methyloxane-2,6-dione
Lokaler Name: 3-Methylglutarsaeureanhydrid
Englischer Name: 3-Methylglutaric anhydride
Summenformel: C6H8O3
Molmasse: 128.13

Namen und Synonyme

3-Methylglutaric anhydride4166-53-4EINECS 224-020-6DTXSID90194487RefChem:504221DTXCID00116978224-020-64-methyloxane-2,6-dione4-Methyldihydro-2H-pyran-2,6(3H)-dioneMFCD00006683.beta.-Methylglutaric anhydrideSCHEMBL287040

Weitere Namen anzeigen

3-Methyglutaric anhydride3-MethylglutaricAnhydride>BETA-METHYLGLUTARIC ANHYDRIDE3-Methylglutaricanhydride,98%3-Methylglutaric anhydride,97%3-Methylpentanedioic anhydride3-Methylglutaric anhydride 98%

3-Methylglutaric anhydride, 98%BBL027601CS-0152693EN300-66372D792064-methyltetrahydropyran-2,6-dioneFT-06351694-methyl-dihydro-pyran-2

Datenbank-Bezeichner

CAS: 4166-53-4
PubChem CID: 77828
DTXSID: DTXSID90194487
EC Number: 224-020-6
Nikkaji: J224.971E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-46 °C (lit.)
Siedepunkt: 180 · 180-182 °C/25 mmHg (lit.)
Dichte: 1.2072 · 1.2072 (rough estimate)
Brechungsindex: 1.4585 · 1.4585 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Low Melting Solid
Farbe: White
BRN: 114457 · 114457
Stabilität: Moisture Sensitive
InChI: 1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N
SMILES: CC1CC(=O)OC(=O)C1
CAS Datenbank: 4166 · 4166-53-4(CAS DataBase Reference)

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-21
wgk: 3
hs_code: 29171900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methylglutaric Anhydride is a reagent used in the synthesis of oxoeicosanoid receptor antagonists which are involved in mediating stimulatory effects on cell types involved in mediating immunity-based inflammatory reactions.