Pentamethylbenzene

HCID 12784CAS 700-12-9

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(C)c(C)c1C
InChIKey: BEZDDPMMPIDMGJ-UHFFFAOYSA-N
Summenformel: C11H16
Durchschnittliche Molmasse: 148,24 g/mol
Monoisotopische Masse: 148,12520051

Überblick

Pentamethylbenzene is a methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups.

Namen und Bezeichner

Bevorzugter Name: Pentamethylbenzene
IUPAC: 1,2,3,4,5-pentamethylbenzene
Englischer Name: Pentamethylbenzene
Summenformel: C11H16
Molmasse: 148.24474

Namen und Synonyme

PENTAMETHYLBENZENE1,2,3,4,5-Pentamethylbenzene700-12-9Benzene, pentamethyl-Benzene, 1,2,3,4,5-pentamethyl-H6JLD3AI98NSC-1889DTXSID6061024CHEBI:38998pentamethylenebenzeneRefChem:171397DTXCID8046614

Weitere Namen anzeigen

211-837-8PentamethylbenzolMFCD00008522NSC 1889EINECS 211-837-8Pentamethylbenzene, 98%UNII-H6JLD3AI981,3,4,5-Pentamethylbenzene

Datenbank-Bezeichner

CAS: 700-12-9
PubChem CID: 12784
DTXSID: DTXSID6061024
ChEMBL: CHEMBL5316190
ChEBI: CHEBI:38998
UNII: H6JLD3AI98
EC Number: 211-837-8
Nikkaji: J6.940J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,6
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.56

Vapor Pressure0.03 [mmHg]

Physical DescriptionWhite solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 54.5 °C · 54.5 °C
Siedepunkt: 232 °C · 232 °C
Dichte: 0.921 g/cm3 · 0.921 g/cm3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (94.1%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPentamethylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryInduces hepatic microsomal cytochrome P-450 & associated monooxygenases. [ChemIDplus] May cause irritation; [Alfa Aesar MSDS] See Hexamethylbenzene.

Hazard Classes and CategoriesFlam. Sol. 1 (94.1%)