1-ethyl-3-methylbenzene

• ChemBase ID: 109675
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CCc1cccc(C)c1
• Canonical SMILES: CCc1cccc(c1)C
• InChI: InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
• InChIKey: ZLCSFXXPPANWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methylbenzene
• IUPAC Traditional name: M-ethyltoluene
• Synonyms: 3-Ethyltoluene; m-ETHYLTOLUENE; 3-乙基甲苯

Database IDs

• CAS Number: 620-14-4
• EC Number: 210-626-8
• MDL Number: MFCD00009259
• Beilstein Number: 1850821
• PubChem SID: 162088934; 24845788; 24894592
• PubChem CID: 12100

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: 15.772938 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96°C
• Boiling Point: 158-159 °C(lit.); 158-159°C
• Flash Point: 100.4 °F; 38 °C; 38°C(100°F)
• Auto Ignition Point: 896 °F
• Density: 0.865; 0.865 g/mL at 25 °C(lit.)
• Refractive Index: 1.4960; n20/D 1.496; n20/D 1.496(lit.)

Safety Information

• RTECS: DA0712000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-51/53; 10-65
• Safety Statements: 16-61; 23-36-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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+%; 99%
• Grade: purum
• Linear Formula: C2H5C6H4CH3

DETAILS

MP Biomedicals - 05212152

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E49606

Packaging
10, 25 g in glass bottle