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4415-87-6 molecular structure
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4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

ChemBase ID: 149419
Molecular Formular: C8H4O6
Molecular Mass: 196.11376
Monoisotopic Mass: 196.00078785
SMILES and InChIs

SMILES:
C12C(C3C1C(=O)OC3=O)C(=O)OC2=O
Canonical SMILES:
O=C1OC(=O)C2C1C1C2C(=O)OC1=O
InChI:
InChI=1S/C8H4O6/c9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-4H
InChIKey:
YGYCECQIOXZODZ-UHFFFAOYSA-N

Cite this record

CBID:149419 http://www.chembase.cn/molecule-149419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
IUPAC Traditional name
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
Synonyms
1,2,3,4-Cyclobutanetetracarboxylic dianhydride
Cyclobutanetetracarboxylic acid dianhydride
Cyclobutanetetracarboxylic dianhydride
Maleic anhydride cyclic dimer
Cyclobutane-1,2,3,4-tetracarboxylic dianhydride
环丁烷四甲酸二酐
CAS Number
4415-87-6
EC Number
224-577-5
MDL Number
MFCD00004944
Beilstein Number
1430553
PubChem SID
162243584
24849922
PubChem CID
107280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
161330 external link Add to cart Please log in.
Data Source Data ID
PubChem 107280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.664861  H Acceptors
H Donor LogD (pH = 5.5) -0.36240327 
LogD (pH = 7.4) -0.3624035  Log P -1.0624033 
Molar Refractivity 36.9528 cm3 Polarizability 15.3475895 Å3
Polar Surface Area 86.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) 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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥94% expand Show data source
Empirical Formula (Hill Notation)
C8H4O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 161330 external link
Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of biologically and pharmacologically active molecules1,2
• Preparation of photosensitive polyimide material for high performance organic thin-film transistors3
• Selective crosslinking of polyimide for photonic devices4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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