2,4-diethoxy-1-methylbenzene

• ChemBase ID: 134608
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CCOc1ccc(c(c1)OCC)C
• Canonical SMILES: CCOc1ccc(c(c1)OCC)C
• InChI: InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)11(8-10)13-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: UAKLAMRGOJLCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57121-82-1
• MDL Number: MFCD07369714
• PubChem SID: 162228884; 24881279
• PubChem CID: 12266586

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: 20.812454 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245.7 °C/760 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H16O2