1,2,4,5-tetramethylbenzene

• ChemBase ID: 107615
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: Cc1cc(C)c(C)cc1C
• Canonical SMILES: Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
• InChIKey: SQNZJJAZBFDUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetramethylbenzene
• IUPAC Traditional name: durene
• Synonyms: 1,2,4,5-Tetramethylbenzene; Durene; 1,2,4,5-Tetramethylbenzene; DURENE; Durene; 1,2,4,5-四甲苯; 杜烯; 1,2,4,5-四甲苯; 杜烯; 1,2,4,5-四甲基苯

Database IDs

• CAS Number: 95-93-2
• EC Number: 202-465-7
• MDL Number: MFCD00008528
• Beilstein Number: 1903393
• Merck Index: 143468
• PubChem SID: 24868231; 162093961; 24900002
• PubChem CID: 7269
• CHEBI ID: 38978
• Chemspider ID: 6999
• KEGG ID: C14534
• Unique Ingredient Identifier: 181426CFYB
• Wikipedia Title: Durene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0269313
• LogD (pH = 7.4): 4.0269313
• Log P: 4.0269313
• Molar Refractivity: 46.2228 cm^3
• Polarizability: 17.453632 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C; 76-80 °C(lit.); 77-80°C; 79.2 °C; 80°C
• Boiling Point: 191-193°C; 192 °C at 760mmHg; 196°C
• Flash Point: 165.2 °F; 73.9 °C; 73°C(163°F); 74 °C
• Density: 0.838 g/ml; 0.838 g/mL at 25 °C(lit.); 0.868 g/cm3
• Vapor Pressure: 160 mmHg ( 140 °C)
• Vapor Density: 4.6 (vs air)

Safety Information

• RTECS: DC0500000
• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 1325
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-50; 11-53; R:10
• Safety Statements: 61; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Danger
• Main Hazard: Flammable
• GHS Hazard statements: H228-H400; H228-H413
• GHS Precautionary statements: P210; P210-P273
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥98.5% (GC); 97+%; 98%
• Grade: puriss.; TraceCERT®
• Description: qNMR Standard for organic solvents (6.9 ppm / 2.2 ppm)
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H2(CH3)4

DETAILS

MP Biomedicals - 05204362

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T19607

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 74658

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemcial Shift: 2.3 + 7.0 ppm (chemical shifts may slightly vary depending on the experimental conditions)Suitable NMR solvents: CDCl3
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Certified Standards for Quantitative 1H-NMR (qNMR)