4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione

• ChemBase ID: 130652
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CC(C)(C)C1=CC(=O)C(=O)C=C1OC
• Canonical SMILES: COC1=CC(=O)C(=O)C=C1C(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H3
• InChIKey: CWFFIAHHCALISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
• Synonyms: 4-tert-Butyl-5-methoxy-o-benzoquinone; 4-叔丁基-5-甲氧基-邻苯醌

Database IDs

• CAS Number: 36122-03-9
• MDL Number: MFCD00132975
• PubChem SID: 24891915; 162224930
• PubChem CID: 354846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0454688
• LogD (pH = 7.4): 2.0454688
• Log P: 2.0454688
• Molar Refractivity: 55.7292 cm^3
• Polarizability: 20.62309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C