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

• ChemBase ID: 146622
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
• Canonical SMILES: CC(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
• InChIKey: ZZYASVWWDLJXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,5-Di-tert-butyl-1,4-benzoquinone; 2,5-Di-tert-butyl-p-benzoquinone; 2,5-二叔丁基-1,4-苯醌; 2,5-二-叔-丁基-对-苯醌

Database IDs

• CAS Number: 2460-77-7
• EC Number: 219-552-0
• MDL Number: MFCD00019442
• Beilstein Number: 2047945
• PubChem SID: 162240816; 24866266
• PubChem CID: 17161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8784845
• LogD (pH = 7.4): 3.8784845
• Log P: 3.8784845
• Molar Refractivity: 66.9924 cm^3
• Polarizability: 25.450914 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-153°C; 152-154 °C(lit.)

Safety Information

• RTECS: GU5140000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [(CH3)3C]2C6H2(=O)2

DETAILS

Sigma Aldrich - 419648

Packaging
25 g in poly bottle
5 g in glass bottle