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719-22-2 molecular structure
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2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 79474
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
O=C1C(=CC(=O)C=C1C(C)(C)C)C(C)(C)C
Canonical SMILES:
O=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKey:
RDQSIADLBQFVMY-UHFFFAOYSA-N

Cite this record

CBID:79474 http://www.chembase.cn/molecule-79474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
Synonyms
2,6-DI-tert-BUTYL-P-BENZOQUINONE
2,6-Di-tert-butyl-1,4-benzoquinone
2,6-di(tert-butyl)benzo-1,4-quinone
2,6-Di-tert-butyl-p-benzoquinone
2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
2,6-二叔丁基-1,4-苯醌
2,6-二-叔-丁基-对-苯醌
CAS Number
719-22-2
EC Number
211-946-0
MDL Number
MFCD00001601
Beilstein Number
1911512
PubChem SID
162044237
24849389
PubChem CID
12867

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
65-67 °C(lit.) expand Show data source
65-69°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
RTECS
DK3970000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[(CH3)3C]2C6H2(=O)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225445 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 153931 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Benzylamines react at the 4-position with aromatization of the quinone ring. The resulting imines can be oxidized, in the presence of oxygen and base, to the corresponding benzamides, thus providing an amine to amide conversion, an otherwise difficult transformation: J. Chem. Soc., Chem. Commun., 970 (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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