1,2-diethoxy-4-methylbenzene

• ChemBase ID: 141908
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CCOc1ccc(cc1OCC)C
• Canonical SMILES: CCOc1cc(C)ccc1OCC
• InChI: InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: ABJOFFUIJZDZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethoxy-4-methylbenzene
• IUPAC Traditional name: 1,2-diethoxy-4-methylbenzene
• Synonyms: 3,4-Diethoxytoluene; 3,4-二乙氧基甲苯

Database IDs

• CAS Number: 2612-56-8
• EC Number: 220-039-9
• MDL Number: MFCD05664384
• PubChem SID: 162236141; 24882565
• PubChem CID: 75788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8849406
• LogD (pH = 7.4): 2.8849406
• Log P: 2.8849406
• Molar Refractivity: 53.5228 cm^3
• Polarizability: 20.81315 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 102 °C; 215.6 °F
• Density: 1.000 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5080(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H16O2

DETAILS

Sigma Aldrich - 633593

Packaging
5 g in glass bottle