1,3-diethoxy-2-methylbenzene

• ChemBase ID: 139397
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CCOc1cccc(c1C)OCC
• Canonical SMILES: CCOc1cccc(c1C)OCC
• InChI: InChI=1S/C11H16O2/c1-4-12-10-7-6-8-11(9(10)3)13-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: ZJCYULYFGMNBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethoxy-2-methylbenzene
• IUPAC Traditional name: 1,3-diethoxy-2-methylbenzene
• Synonyms: 2,6-Diethoxytoluene; 2,6-二乙氧基甲苯

Database IDs

• CAS Number: 6972-63-0
• MDL Number: MFCD00026774
• PubChem SID: 162233645; 24881343
• PubChem CID: 247492

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: 20.813934 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH3C6H3(OC2H5)2

DETAILS

Sigma Aldrich - 591556

Packaging
1 g in glass bottle