1,3,5-trimethylbenzene

• ChemBase ID: 77662
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
• InChIKey: AUHZEENZYGFFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethylbenzene
• IUPAC Traditional name: TMB; mesitylene
• Synonyms: Mesitylene; 1,3,5-Trimethylbenzene; 1,3,5-Trimethylbenzene; Mesitylene; 1,3,5-Trimethylbenzene; sym-Trimethylbenzene; Mesitylene; 1,3,5-三甲基苯; 均三甲苯; 均三甲苯; 1,3,5-三甲基苯

Database IDs

• CAS Number: 108-67-8
• EC Number: 203-604-4
• MDL Number: MFCD00008538
• Beilstein Number: 906806
• Merck Index: 145907
• PubChem SID: 162042534; 24897145; 24883005; 24867747; 24883002; 24883007
• PubChem CID: 7947
• CHEBI ID: 34833
• Chemspider ID: 7659
• KEGG ID: C14508
• Wikipedia Title: Mesitylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.51351
• LogD (pH = 7.4): 3.51351
• Log P: 3.51351
• Molar Refractivity: 41.1816 cm^3
• Polarizability: 15.690671 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44.8 °C; -45 °C(lit.); -45°C; -45°C
• Boiling Point: 163-165°C; 163-166 °C(lit.); 163-166°C; 164.7 °C
• Flash Point: 127.4 °F; 44°C(111°F); 53 °C; 53°C
• Auto Ignition Point: 1022 °F
• Density: 0.8637 g/cm3 at 20 °C; 0.864; 0.864 g/mL at 25 °C(lit.); 0.865
• Refractive Index: 1.499; 1.4990; n20/D 1.499; n20/D 1.499(lit.)
• Vapor Pressure: 14 mmHg ( 55 °C); 2.49 mmHg ( 25 °C)
• Vapor Density: 4.1 (vs air)

Safety Information

• Storage Warning: Irritant/Flammable
• RTECS: OX6825000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2325; UN2325
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-37-51/53
• Safety Statements: 2-61; 61; R
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 0.88-6.1 %, 100 °F
• GHS Hazard statements: H226-H335-H411
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P261-P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2325 3/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); ≥99.8% (GC); 95+%; 97%; 98%; 98+%
• Grade: analytical standard; puriss.; purum; reagent grade
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H3(CH3)3

DETAILS

MP Biomedicals - 05212410

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 140864

Packaging
Packaged in glass bottles

Sigma Aldrich - M7200

Packaging
10 L in ss drum
5, 100, 500 mL in glass bottle
10L packaged in barrier layer poly jerrycan with electrostatically dissipating outside; 5mL, 100mL, 500mL packaged in glass bottles

REFERENCES

• The Adams modification of the Gattermann reaction for aromatic formylation by reaction with Zinc cyanide, L15836, and HCl is exemplified: Org. Synth. Coll., 3, 549 (1955). The Vilsmeier formylation (see N,N-Dimethylformamide, A13547), has been extended to less activated substrates, including mesitylene, by use of the combination of DMF and triflic anhydride: J. Chem. Soc., Chem. Commun., 1571 (1990).
• For conversion to mesitoic acid by Friedel-Crafts reaction with oxalyl chloride, and aqueous work-up, see: Org. Synth. Coll., 5, 706 (1973).