1,3-dimethoxy-2-propylbenzene

• ChemBase ID: 796237
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1(c(c(ccc1)OC)CCC)OC
• Canonical SMILES: CCCc1c(OC)cccc1OC
• InChI: InChI=1S/C11H16O2/c1-4-6-9-10(12-2)7-5-8-11(9)13-3/h5,7-8H,4,6H2,1-3H3
• InChIKey: FWIVQKGKHLKKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-2-propylbenzene
• IUPAC Traditional name: 1,3-dimethoxy-2-propylbenzene
• Synonyms: 1,3-dimethoxy-2-propylbenzene

Database IDs

• CAS Number: 16929-64-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.060462
• LogD (pH = 7.4): 3.060462
• Log P: 3.060462
• Molar Refractivity: 53.2276 cm^3
• Polarizability: 20.813293 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%