2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene

• ChemBase ID: 149646
• Molecular Formular: C23H30O
• Molecular Mass: 322.4837
• Monoisotopic Mass: 322.22966558
• SMILES: CC1(c2cc(ccc2Oc2c1cc(cc2)C(C)(C)C)C(C)(C)C)C
• Canonical SMILES: CC(c1ccc2c(c1)C(C)(C)c1c(O2)ccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C23H30O/c1-21(2,3)15-9-11-19-17(13-15)23(7,8)18-14-16(22(4,5)6)10-12-20(18)24-19/h9-14H,1-8H3
• InChIKey: COCYABCDIOEUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene
• IUPAC Traditional name: 2,7-di-tert-butyl-9,9-dimethylxanthene
• Synonyms: 2,7-Di-tert-butyl-9,9-dimethylxanthene; 2,7-二叔丁基-9,9-二甲基氧杂蒽

Database IDs

• CAS Number: 130525-41-6
• MDL Number: MFCD01863485
• PubChem SID: 24863481; 162243809
• PubChem CID: 4327890

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.26926
• LogD (pH = 7.4): 7.26926
• Log P: 7.26926
• Molar Refractivity: 112.8279 cm^3
• Polarizability: 40.027054 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H30O

DETAILS

Sigma Aldrich - 376965

Packaging
5 g in glass bottle