1-ethyl-4-methylbenzene

• ChemBase ID: 107469
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CCc1ccc(C)cc1
• Canonical SMILES: CCc1ccc(cc1)C
• InChI: InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: JRLPEMVDPFPYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-methylbenzene
• IUPAC Traditional name: P-ethyltoluene
• Synonyms: p-ETHYLTOLUENE; 4-Ethyltoluene; 1-Ethyl-4-Methylbenzene; 4-乙基甲苯

Database IDs

• CAS Number: 622-96-8
• EC Number: 210-761-2
• MDL Number: MFCD00009263
• Beilstein Number: 1903007
• PubChem SID: 162093513; 24845645; 24894593
• PubChem CID: 12160

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4446573
• LogD (pH = 7.4): 3.4446573
• Log P: 3.4446573
• Molar Refractivity: 40.7414 cm^3
• Polarizability: 15.772587 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -62°C
• Boiling Point: 161-163°C; 162 °C(lit.)
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F)
• Auto Ignition Point: 887 °F
• Density: 0.861; 0.861 g/mL at 25 °C(lit.)
• Refractive Index: 1.4950; n20/D 1.495(lit.); n20/D 1.496

Safety Information

• RTECS: XT2550000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-65
• Safety Statements: 23-24/25-62; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304; H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 90%; 97%; 98%
• Grade: technical grade
• Linear Formula: C2H5C6H4CH3

DETAILS

Sigma Aldrich - E49800

Packaging
5, 25, 100 g in glass bottle