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527-60-6 molecular structure
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2,4,6-trimethylphenol

ChemBase ID: 106980
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
Cc1cc(C)c(O)c(C)c1
Canonical SMILES:
Cc1cc(C)c(c(c1)C)O
InChI:
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChIKey:
BPRYUXCVCCNUFE-UHFFFAOYSA-N

Cite this record

CBID:106980 http://www.chembase.cn/molecule-106980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trimethylphenol
IUPAC Traditional name
2,4,6-trimethylphenol
Synonyms
Mesitol
2,4,6-Trimethylphenol
MESITOL
2,4,6-三甲酚
2,4,6-三甲基苯酚
CAS Number
527-60-6
EC Number
208-419-2
MDL Number
MFCD00002235
Beilstein Number
1859675
PubChem SID
24867791
24862133
24900486
162094845
PubChem CID
10698
FEMA ID
4329
Flavis Number
4.095

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.070542  H Acceptors
H Donor LogD (pH = 5.5) 3.2099435 
LogD (pH = 7.4) 3.2098525  Log P 3.2099447 
Molar Refractivity 43.1625 cm3 Polarizability 16.238209 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-72 °C(lit.) expand Show data source
70-74°C expand Show data source
71-74 °C(lit.) expand Show data source
Boiling Point
220 °C(lit.) expand Show data source
220-221°C expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
RTECS
OX6590000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2430 expand Show data source
UN2430 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2430 8/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
(CH3)3C6H2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202114 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T79006 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W432900 external link
Packaging
1 kg in poly drum
1 sample in glass bottle
100 g in poly bottle
Sigma Aldrich - 35998 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Acetylation of this hindered phenol with acetic anhydride has been effected with hypernucleophilic catalysis by Tri-n-butylphosphine, A12649: J. Am. Chem. Soc., 115, 3358 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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