2-methoxy-1,3-dimethylbenzene

• ChemBase ID: 75060
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O(c1c(cccc1C)C)C
• Canonical SMILES: COc1c(C)cccc1C
• InChI: InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
• InChIKey: GFNZJAUVJCGWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-dimethylbenzene
• IUPAC Traditional name: 2,6-dimethylanisole
• Synonyms: 1,3-Dimethyl-2-methoxybenzene; 2,6-Dimethylanisole; 2,6-Dimethylanisole; 2-Methoxy-m-xylene; 2-methoxy-1,3-dimethylbenzene; 2,6-二甲基苯甲醚

Database IDs

• CAS Number: 1004-66-6
• EC Number: 213-723-3
• MDL Number: MFCD00008380
• Beilstein Number: 1858509
• PubChem SID: 162039978; 24893447
• PubChem CID: 66088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8424172
• LogD (pH = 7.4): 2.8424172
• Log P: 2.8424172
• Molar Refractivity: 42.6036 cm^3
• Polarizability: 16.39294 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 181-182°C; 182 °C(lit.); 182°C
• Flash Point: 152.6 °F; 67 °C; 67°C; 67°C(152°F)
• Density: 0.962; 0.962 g/mL at 25 °C(lit.)
• Refractive Index: 1.503; 1.5030; n20/D 1.503(lit.)
• Hydrophobicity(logP): 3.059

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

MP Biomedicals - 05208374

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D146404

Packaging
25, 100 g in glass bottle