1-methoxy-3,5-dimethylbenzene

• ChemBase ID: 92817
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O(c1cc(cc(c1)C)C)C
• Canonical SMILES: COc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3
• InChIKey: JCHJBEZBHANKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3,5-dimethylbenzene
• IUPAC Traditional name: 3,5-dimethylanisole
• Synonyms: 5-Methoxy-m-xylene; 3,5-Dimethyl anisole; 1-Methoxy-3,5-diMethylbenzene; 3,5-Dimethylanisole; 3,5-Dimethylanisole; 3,5-二甲基苯甲醚

Database IDs

• CAS Number: 874-63-5
• EC Number: 212-865-3
• MDL Number: MFCD00008398
• Beilstein Number: 2040905
• PubChem SID: 162079515; 24893448
• PubChem CID: 70126

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: 16.391232 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C
• Boiling Point: 192-193°C; 192-193°C; 193 °C(lit.)
• Flash Point: 150.8 °F; 65°C; 65°C(149°F); 66 °C
• Density: 0.960; 0.963; 0.963 g/mL at 25 °C(lit.)
• Refractive Index: 1.513; 1.5130; n20/D 1.512(lit.)

Safety Information

• Storage Warning: Irritant
• 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: ≥99%; 98%; 99%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

MP Biomedicals - 05205131

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D146609

Packaging
25 g in glass bottle