1,2,7-trimethylnaphthalene

• ChemBase ID: 129382
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: Cc1cc2c(cc1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(cc2)C
• InChI: InChI=1S/C13H14/c1-9-4-6-12-7-5-10(2)11(3)13(12)8-9/h4-8H,1-3H3
• InChIKey: FXPNJTQSNLVWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,7-trimethylnaphthalene
• IUPAC Traditional name: sapotalin
• Synonyms: Sapotalin

Database IDs

• PubChem SID: 162223676
• PubChem CID: 101297
• Chemspider ID: 91529
• Wikipedia Title: Sapotalin

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.502987
• LogD (pH = 7.4): 4.502987
• Log P: 4.502987
• Molar Refractivity: 57.6318 cm^3
• Polarizability: 23.335218 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.987 g/cm3