5-methyl-1,3-bis[2-(2H3)methyl(2H6)propan-2-yl]-2-[(2H)oxy](2H2)benzene

• ChemBase ID: 138249
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C
• Canonical SMILES: Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
• InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]-2-[(^2H)oxy](^2H₂)benzene
• IUPAC Traditional name: 5-methyl-1,3-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]-2-[(^2H)oxy](^2H₂)benzene
• Synonyms: BHT-d21; 2,6-Di(tert-butyl-d9)-4-methyl(phenol-3,5,O-d3); 2,6-二(叔丁基-d9)-4-甲基(苯酚-3,5,O-d3)

Database IDs

• CAS Number: 64502-99-4
• MDL Number: MFCD00209760
• PubChem SID: 162232506; 24868708
• PubChem CID: 16212956

CALCULATED PROPERTIES

• Acid pKa: 11.602391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.273214
• LogD (pH = 7.4): 5.273187
• Log P: 5.2732143
• Molar Refractivity: 70.4119 cm^3
• Polarizability: 27.40549 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)
• Boiling Point: 265 °C(lit.)
• Flash Point: 127 °C; 260.6 °F
• Mass Shift: M+21

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 241.06 by atom % calculation
• Linear Formula: [(CD3)3C]2C6D2(CH3)OD

DETAILS

Sigma Aldrich - 452505

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.