1,2-dimethoxy-4-methylbenzene

• ChemBase ID: 52397
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(C)ccc1OC
• InChI: InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3
• InChIKey: GYPMBQZAVBFUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-methylbenzene
• IUPAC Traditional name: 1,2-dimethoxy-4-methylbenzene
• Synonyms: HOMOVERATROLE; 3,4-Dimethoxytoluene; 4-Methylveratrole; 3,4-Dimethoxytoluene; Homoveratrole; 4-甲基藜芦醚; 3,4-二甲氧基甲苯

Database IDs

• CAS Number: 494-99-5
• EC Number: 207-796-0
• MDL Number: MFCD00016651
• Beilstein Number: 2045328
• PubChem SID: 162057160; 24850032; 24864213
• PubChem CID: 68126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1713247
• LogD (pH = 7.4): 2.1713247
• Log P: 2.1713247
• Molar Refractivity: 44.0256 cm^3
• Polarizability: 17.126762 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-23 °C(lit.); 24°C; 25-28°C
• Boiling Point: 122°C/27mm; 133-135 °C/50 mmHg(lit.); 220°C
• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Density: 1.051 g/mL at 25 °C(lit.); 1.059
• Refractive Index: 1.5280; n20/D 1.528(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 96%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(OCH3)2

DETAILS

MP Biomedicals - 05211048

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163252

Packaging
5 mL in glass bottle