1-methoxy-2,4-dimethylbenzene

• ChemBase ID: 145079
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccc(c(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C)C
• InChI: InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
• InChIKey: UJCFZCTTZWHRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2,4-dimethylbenzene
• IUPAC Traditional name: 1-methoxy-2,4-dimethyl-benzene
• Synonyms: 2,4-Dimethylanisole; 2,4-Dimethylanisol; 2,4-二甲基苯甲醚

Database IDs

• CAS Number: 6738-23-4
• EC Number: 229-794-9
• MDL Number: MFCD00008377
• PubChem SID: 162239289; 24848329; 24901900
• PubChem CID: 81221
• FEMA ID: 3828
• Flavis Number: 4.063

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: 16.391403 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥97%; 97%
• Linear Formula: (CH3)2C6H3OCH3

DETAILS

Sigma Aldrich - W382809

Packaging
100 g in glass bottle

Sigma Aldrich - 137472

Packaging
25 g in glass bottle