1,3-di-tert-butyl-5-methylbenzene

• ChemBase ID: 147518
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
• InChIKey: WIXDSJRJFDWTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl-5-methylbenzene
• IUPAC Traditional name: 1,3-di-tert-butyl-5-methylbenzene
• Synonyms: 3,5-Di-tert-butyltoluene; 3,5-二叔丁基甲苯

Database IDs

• CAS Number: 15181-11-0
• EC Number: 239-230-3
• MDL Number: MFCD00026300
• Beilstein Number: 2043032
• PubChem SID: 162241706; 24856525
• PubChem CID: 84819

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.57678
• LogD (pH = 7.4): 5.57678
• Log P: 5.57678
• Molar Refractivity: 68.431 cm^3
• Polarizability: 26.766256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 31-32 °C(lit.); 31-32°C
• Boiling Point: 243-244°C; 244 °C(lit.)
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4900; n20/D 1.49(lit.)

Safety Information

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

Product Information

• Purity: 95%; 98+%
• Linear Formula: CH3C6H3[C(CH3)3]2

DETAILS

Sigma Aldrich - 273015

Packaging
25 g in glass bottle