1,3-di-tert-butylbenzene

• ChemBase ID: 151492
• Molecular Formular: C14H22
• Molecular Mass: 190.32448
• Monoisotopic Mass: 190.1721507
• SMILES: CC(C)(C)c1cccc(c1)C(C)(C)C
• Canonical SMILES: CC(c1cccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
• InChIKey: ILNDSSCEZZFNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butylbenzene
• IUPAC Traditional name: 1,3-di-tert-butylbenzene
• Synonyms: 1,3-Di-tert-butylbenzene; 1,3-二叔丁基苯

Database IDs

• CAS Number: 1014-60-4
• MDL Number: MFCD00008830
• PubChem SID: 24856451; 162245645
• PubChem CID: 136810

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0633583
• LogD (pH = 7.4): 5.0633583
• Log P: 5.0633583
• Molar Refractivity: 63.3898 cm^3
• Polarizability: 25.001984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 10-11 °C(lit.); 10-11°C
• Boiling Point: 106-107 °C/18 mmHg(lit.); 106-107°C/18mm
• Flash Point: 183.2 °F; 83°C(183°F); 84 °C
• Density: 0.859; 0.859 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880; n20/D 1.488(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H4[C(CH3)3]2

DETAILS

Sigma Aldrich - 272051

Packaging
1 g in glass bottle