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HomeProduct name listPentamethylbenzene

Pentamethylbenzene

  • CAS NO.:700-12-9
  • Empirical Formula: C11H16
  • Molecular Weight: 148.24
  • MDL number: MFCD00008522
  • EINECS: 211-837-8
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-08-04 16:55:17
Pentamethylbenzene Structural

What is Pentamethylbenzene?

Chemical properties

Pentamethylbenzene is a white to light yellow crystalline powder with a sweet odor. The compound is classified as an aromatic hydrocarbon. It is a relatively easily oxidized benzene derivative, with E1/2 of 1.95 V vs NHE.

The Uses of Pentamethylbenzene

Pentamethylbenzene was used to prepare a mixture of nitropentamethylbenzene and 2,3,4,5-tetramethylbenzyl nitrate. It was also used to prepare propene.

Definition

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

Synthesis Reference(s)

Synthesis, p. 979, 1985 DOI: 10.1055/s-1985-31413

Synthesis

Pentamethylbenzene is obtained as a minor product in the Friedel–Crafts methylation of xylene to durene (1,2,4,5-tetramethylbenzene). Like durene, pentamethylbenzene is rather electron-rich and undergoes electrophilic substitution readily. Indeed, it is used as a scavenger for carbocations.
Pentamethylbenzene has been observed as an intermediate in the formation of hexamethylbenzene from phenol and alkylation of durene or pentamethylbenzene has been reported as a suitable starting material for the synthesis of hexamethylbenzene.

Purification Methods

Successively crystallise it from absolute EtOH, aqueous EtOH, MeOH, toluene *C6H6, and dry it under vacuum. [Rader & Smith J Am Chem Soc 84 1443 1962.] It has also been sublimed. The 1,3,5-trinitrobenzene complex (1:1) has m 121o (EtOH). [Beilstein 5 H 443, 5 III 1010, 5 IV 1109.]

Precautions

Incompatible with oxidizing agents. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

Properties of Pentamethylbenzene

Melting point: 49-51 °C (lit.)
Boiling point: 231 °C (lit.)
Density  0.917 g/mL at 25 °C (lit.)
refractive index  1.5270
Flash point: 196 °F
storage temp.  Sealed in dry,Room Temperature
form  powder to crystal
color  White to Almost white
Water Solubility  15.52mg/L(temperature not stated)
BRN  1905349
CAS DataBase Reference 700-12-9(CAS DataBase Reference)
NIST Chemistry Reference Benzene, pentamethyl-(700-12-9)
EPA Substance Registry System Benzene, pentamethyl- (700-12-9)

Safety information for Pentamethylbenzene

Signal word Danger
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H228:Flammable solids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for Pentamethylbenzene

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