1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 86910
• Molecular Formular: C14H20
• Molecular Mass: 188.3086
• Monoisotopic Mass: 188.15650064
• SMILES: CC1(c2ccccc2C(C)(CC1)C)C
• Canonical SMILES: CC1(C)CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C14H20/c1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13/h5-8H,9-10H2,1-4H3
• InChIKey: CCQKWSZYTOCEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1,1,4,4-tetramethyl-2,3-dihydronaphthalene
• Synonyms: 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene; Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-

Database IDs

• CAS Number: 6683-46-1
• MDL Number: MFCD00052728
• PubChem SID: 162074026
• PubChem CID: 81186

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5996323
• LogD (pH = 7.4): 4.5996323
• Log P: 4.5996323
• Molar Refractivity: 61.5876 cm^3
• Polarizability: 24.254223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-65°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%; 97%