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64502-99-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:138249 http://www.chembase.cn/molecule-138249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
64502-99-4
MDL Number
MFCD00209760
PubChem SID
162232506
24868708
PubChem CID
16212956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
452505 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.602391  H Acceptors
H Donor LogD (pH = 5.5) 5.273214 
LogD (pH = 7.4) 5.273187  Log P 5.2732143 
Molar Refractivity 70.4119 cm3 Polarizability 27.40549 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-71 °C(lit.) expand Show data source
Boiling Point
265 °C(lit.) expand Show data source
Flash Point
127 °C expand Show data source
260.6 °F expand Show data source
Mass Shift
M+21 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38-51/53 expand Show data source
Safety Statements
26-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 241.06 by atom % calculation expand Show data source
Linear Formula
[(CD3)3C]2C6D2(CH3)OD expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 452505 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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