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2460-77-7 molecular structure
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2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 146622
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
Canonical SMILES:
CC(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C
InChI:
InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
InChIKey:
ZZYASVWWDLJXIM-UHFFFAOYSA-N

Cite this record

CBID:146622 http://www.chembase.cn/molecule-146622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione
Synonyms
2,5-Di-tert-butyl-1,4-benzoquinone
2,5-Di-tert-butyl-p-benzoquinone
2,5-二叔丁基-1,4-苯醌
2,5-二-叔-丁基-对-苯醌
CAS Number
2460-77-7
EC Number
219-552-0
MDL Number
MFCD00019442
Beilstein Number
2047945
PubChem SID
162240816
24866266
PubChem CID
17161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8784845  LogD (pH = 7.4) 3.8784845 
Log P 3.8784845  Molar Refractivity 66.9924 cm3
Polarizability 25.450914 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-153°C expand Show data source
152-154 °C(lit.) expand Show data source
RTECS
GU5140000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
[(CH3)3C]2C6H2(=O)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419648 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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