1-ethyl-2-methylbenzene

• ChemBase ID: 107743
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CCc1ccccc1C
• Canonical SMILES: CCc1ccccc1C
• InChI: InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• InChIKey: HYFLWBNQFMXCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methylbenzene
• IUPAC Traditional name: o-ethyltoluene
• Synonyms: 2-Ethyltoluene; 1-Ethyl-2-methylbenzene; o-ETHYLTOLUENE; 2-乙基甲苯

Database IDs

• CAS Number: 611-14-3
• EC Number: 210-255-1
• MDL Number: MFCD00009257
• Beilstein Number: 1851237
• PubChem SID: 162093766; 24845787; 24894591
• PubChem CID: 11903

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: 15.772869 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17 °C(lit.); -17°C
• Boiling Point: 164-165 °C(lit.); 164-165°C
• Flash Point: 127.4 °F; 53 °C; 53°C(127°F)
• Auto Ignition Point: 824 °F
• Density: 0.884; 0.887 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.505; n20/D 1.505(lit.)

Safety Information

• RTECS: XT2500000
• 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: 36; 62
• 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: ≥98.0% (GC); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: C2H5C6H4CH3

DETAILS

MP Biomedicals - 05204859

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E49401

Packaging
5, 25 g in glass bottle