Home > Compound List > Compound details
530-55-2 molecular structure
click picture or here to close

2,6-dimethoxycyclohexa-2,5-diene-1,4-dione

ChemBase ID: 125236
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

SMILES:
O=C1C(=CC(=O)C=C1OC)OC
Canonical SMILES:
COC1=CC(=O)C=C(C1=O)OC
InChI:
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
InChIKey:
OLBNOBQOQZRLMP-UHFFFAOYSA-N

Cite this record

CBID:125236 http://www.chembase.cn/molecule-125236.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,6-dimethoxy-1,4-benzoquinone
Synonyms
2,6-Dimethoxy-1,4-benzoquinone
2,6-DMBQ
2,6-Dimethoxybenzoquinone
2,6-Dimethoxycyclohexa-2,5-diene-1,4-dione
2,6-Dimethoxy-p-benzoquinone
DMBQ
2,6-Dimethoxy-1,4-benzoquinone
2,6-二甲氧基-对-苯醌
2,6-二甲氧基-1,4-苯醌
CAS Number
530-55-2
EC Number
208-484-7
MDL Number
MFCD00016368
Beilstein Number
2048182
Merck Index
143225
PubChem SID
162219586
24866499
PubChem CID
68262
CHEMBL
448515
Chemspider ID
61560
Wikipedia Title
2,6-Dimethoxybenzoquinone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.21245323  LogD (pH = 7.4) 0.21245323 
Log P 0.21245323  Molar Refractivity 44.466 cm3
Polarizability 15.861018 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Melting Point
252-257°C expand Show data source
253-257 °C (dec.)(lit.) expand Show data source
RTECS
DK4750000 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8O4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 428566 external link
Application
Known haustorial inducing factor.
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle