1,3-dimethoxy-5-methylbenzene

• ChemBase ID: 150597
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C
• InChI: InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
• InChIKey: RIZBLVRXRWHLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-methylbenzene
• IUPAC Traditional name: 1,3-dimethoxy-5-methylbenzene
• Synonyms: 3,5-Dimethoxytoluene; Orcinol dimethyl ether; 3,5-二甲氧基甲苯

Database IDs

• CAS Number: 4179-19-5
• EC Number: 224-048-9
• MDL Number: MFCD00015435
• Beilstein Number: 2043558
• PubChem SID: 162244758; 24866526
• PubChem CID: 77844

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: 17.125927 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 244 °C(lit.); 244°C
• Flash Point: 101°C(213°F); 102 °C; 215.6 °F
• Density: 1.039; 1.039 g/mL at 25 °C(lit.)
• Refractive Index: 1.5225; n20/D 1.522(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: 98%
• Linear Formula: CH3C6H3(OCH3)2

DETAILS

Sigma Aldrich - 423742

Packaging
1, 5 g in glass bottle