4-tert-butylbenzoyl 4-tert-butylbenzoate

• ChemBase ID: 296936
• Molecular Formular: C22H26O3
• Molecular Mass: 338.44004
• Monoisotopic Mass: 338.18819469
• SMILES: CC(C)(C)c1ccc(cc1)C(=O)OC(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)OC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H26O3/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
• InChIKey: KKDPRVYYZZUPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzoyl 4-tert-butylbenzoate
• IUPAC Traditional name: 4-tert-butylbenzoyl 4-tert-butylbenzoate
• Synonyms: 4-tert-Butylbenzoic anhydride; 4-叔丁基苯甲酸酐

Database IDs

• CAS Number: 22201-45-2
• MDL Number: MFCD09757530
• PubChem SID: 180682467
• PubChem CID: 14962255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.885942
• LogD (pH = 7.4): 6.885942
• Log P: 6.885942
• Molar Refractivity: 100.7548 cm^3
• Polarizability: 38.967888 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75-81°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%