1,3,5-tri-tert-butylbenzene

• ChemBase ID: 78268
• Molecular Formular: C18H30
• Molecular Mass: 246.4308
• Monoisotopic Mass: 246.23475096
• SMILES: CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C
• Canonical SMILES: CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
• InChIKey: GUFMBISUSZUUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tri-tert-butylbenzene
• IUPAC Traditional name: 1,3,5-tri-tert-butylbenzene
• Synonyms: 1,3,5-Tri-tert-butylbenzene; 1,3,5-Tri-tert-butylbenzene; 1,3,5-Tris(tert-butyl)benzene; 1,3,5-三-特-丁基苯; 1,3,5-三叔丁基苯

Database IDs

• CAS Number: 1460-02-2
• EC Number: 215-952-4
• MDL Number: MFCD00008831
• Beilstein Number: 1909579
• PubChem SID: 162043052; 24853403
• PubChem CID: 15089

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6084146
• LogD (pH = 7.4): 6.6084146
• Log P: 6.6084146
• Molar Refractivity: 82.0557 cm^3
• Polarizability: 32.304424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-72 °C(lit.); 67-72°C; 69-73°C
• Boiling Point: 121-122 °C/12 mmHg(lit.); 121-122°C/12mm; 121-122°C/12mm

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 97+%
• Linear Formula: C6H3[C(CH3)3]3

DETAILS

Sigma Aldrich - 223778

Packaging
10, 50 g in glass bottle