Pentamethylbenzene

HCID 12784CAS 700-12-9

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Basic information

Standard SMILES: Cc1cc(C)c(C)c(C)c1C
InChIKey: BEZDDPMMPIDMGJ-UHFFFAOYSA-N
Molecular formula: C11H16
Average molar mass: 148.24 g/mol
Monoisotopic mass: 148.12520051

Overview

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

Names & identifiers

Preferred name: Pentamethylbenzene
IUPAC: 1,2,3,4,5-pentamethylbenzene
English name: Pentamethylbenzene
Molecular formula: C11H16
Molecular weight: 148.24474

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 114

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.56

Vapor Pressure0.03 [mmHg]

Physical DescriptionWhite solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 54.5 °C · 54.5 °C
Boiling point: 232 °C · 232 °C
Density: 0.921 g/cm3 · 0.921 g/cm3
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 228 · H228-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)