1,2,3,4,5-pentamethylbenzene

• ChemBase ID: 140264
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: Cc1cc(c(c(c1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)C)C
• InChI: InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
• InChIKey: BEZDDPMMPIDMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentamethylbenzene
• IUPAC Traditional name: pentamethylbenzene
• Synonyms: 1,2,3,4,5-Pentamethylbenzene; Pentamethylbenzene; 五甲基苯

Database IDs

• CAS Number: 700-12-9
• EC Number: 211-837-8
• MDL Number: MFCD00008522
• Beilstein Number: 1905349
• PubChem SID: 24849359; 162234508
• PubChem CID: 12784

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.540353
• LogD (pH = 7.4): 4.540353
• Log P: 4.540353
• Molar Refractivity: 51.264 cm^3
• Polarizability: 19.217737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 49-51 °C(lit.); 50-51°C
• Boiling Point: 231 °C(lit.); 231-232°C
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 0.917; 0.917 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-26-36; 33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), 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%; 99%
• Linear Formula: C6H(CH3)5

DETAILS

Sigma Aldrich - 153613

Packaging
5, 100 g in glass bottle

REFERENCES

• Can be used as a carbocation scavenger in the acid-promoted deblocking of peptides, e.g., t-butyl cations in the cleavage of N-Boc groups with TFA: Coll. Czech. Chem. Commun., 55, 1792 (1990). Similarly, has been used as an additive in the cleavage of O-benzyl and N-Cbz (Z) groups: Chem. Pharm. Bull., 35, 3438 (1987). See also Appendix 6.