2-tert-butylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 150772
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(C)(C)C1=CC(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)C(=C1)C(C)(C)C
• InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
• InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-tert-butylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2-tert-Butyl-1,4-benzoquinone; 2-叔丁基-1,4-苯醌

Database IDs

• CAS Number: 3602-55-9
• EC Number: 222-757-8
• MDL Number: MFCD00666928
• PubChem SID: 24866835; 162244932
• PubChem CID: 19211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4512992
• LogD (pH = 7.4): 2.4512992
• Log P: 2.4512992
• Molar Refractivity: 49.0106 cm^3
• Polarizability: 18.080143 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)

Safety Information

• RTECS: DK3790000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H3(=O)2

DETAILS

Sigma Aldrich - 429074

Packaging
5 g in glass bottle