2-methoxy-1,3,5-trimethylbenzene

• ChemBase ID: 92118
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O(c1c(cc(cc1C)C)C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H14O/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-4H3
• InChIKey: NNVKEOMPDSKFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-methoxy-1,3,5-trimethylbenzene
• Synonyms: 2-Methoxy-1,3,5-trimethylbenzene; Methyl 2,4,6-trimethylphenyl ether; 2-Methoxymesitylene; 2,4,6-Trimethylanisole

Database IDs

• CAS Number: 4028-66-4
• MDL Number: MFCD03092887
• PubChem SID: 162078816
• PubChem CID: 77648

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3558388
• LogD (pH = 7.4): 3.3558388
• Log P: 3.3558388
• Molar Refractivity: 47.6448 cm^3
• Polarizability: 18.158602 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 36-44°C/0.5mm
• Density: 0.953
• Refractive Index: 1.5041

Safety Information

• Storage Warning: Harmful/Irritant