1,4-diethoxy-2-methylbenzene

• ChemBase ID: 139396
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CCOc1ccc(c(c1)C)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C)OCC
• InChI: InChI=1S/C11H16O2/c1-4-12-10-6-7-11(13-5-2)9(3)8-10/h6-8H,4-5H2,1-3H3
• InChIKey: YIFVHORAWWWSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethoxy-2-methylbenzene
• IUPAC Traditional name: 1,4-diethoxy-2-methylbenzene
• Synonyms: 2,5-Diethoxytoluene; 2,5-二乙氧基甲苯

Database IDs

• CAS Number: 41901-72-8
• MDL Number: MFCD05664281
• PubChem SID: 162233644; 24881340
• PubChem CID: 12353563

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: 20.812227 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5060(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3CH3

DETAILS

Sigma Aldrich - 591440

Packaging
1 g in glass bottle