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: 2024-12-18 14:15:30
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) |
Flame Flammables GHS02 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
New Products
(S)-3-Aminobutanenitrile hydrochloride 4-Methylphenylacetic acid N-Boc-D-alaninol N-BOC-D/L-ALANINOL Tert-butyl bis(2-chloroethyl)carbamate 3-Morpholino-1-(4-nitrophenyl)-5,6-dihydropyridin- 2(1H)-one Furan-2,5-Dicarboxylic Acid Tropic acid 1-Bromo-3,5-Di-Tert-Butylbenzene S-2-CHLORO PROPIONIC ACID ETHYL ISOCYANOACETATE 2-Bromo-1,3-Bis(Dimethylamino)Trimethinium Hexafluorophosphate 4-IODO BENZOIC ACID 3-NITRO-2-METHYL ANILINE 1-(2,4-DICHLOROPHENYL) ETHANAMINE (2-Hydroxyphenyl)acetonitrile 4-Bromopyrazole 2-(Cyanocyclohexyl)acetic acid 4-methoxy-3,5-dinitropyridine 1-(4-(aminomethyl)benzyl)urea hydrochloride 2-aminopropyl benzoate hydrochloride diethyl 2-(2-((tertbutoxycarbonyl)amino) ethyl)malonate tert-butyl 4- (ureidomethyl)benzylcarbamate Ethyl-2-chloro((4-methoxyphenyl)hydrazono)acetateRelated products of tetrahydrofuran
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