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10224-72-3 molecular structure
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1,1-dimethyl cyclobutane-1,1-dicarboxylate

ChemBase ID: 90100
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
O=C(C1(CCC1)C(=O)OC)OC
Canonical SMILES:
COC(=O)C1(CCC1)C(=O)OC
InChI:
InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
InChIKey:
KIFHUHBBUBVJNH-UHFFFAOYSA-N

Cite this record

CBID:90100 http://www.chembase.cn/molecule-90100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-dimethyl cyclobutane-1,1-dicarboxylate
IUPAC Traditional name
1,1-dimethyl cyclobutane-1,1-dicarboxylate
Synonyms
1,1-Cyclobutanedicarboxylic acid dimethyl ester
Dimethyl 1,1-cyclobutanedicarboxylate
Dimethyl cyclobutane-1,1-dicarboxylate
1,1-环丁基二甲酸二甲酯
CAS Number
10224-72-3
EC Number
000-000-0
MDL Number
MFCD00082719
Beilstein Number
2364241
PubChem SID
162076955
PubChem CID
7021469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0405142  LogD (pH = 7.4) 1.0405142 
Log P 1.0405142  Molar Refractivity 40.4003 cm3
Polarizability 16.363478 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)
Boiling Point
122°C/55mm expand Show data source
Density
1.118 expand Show data source
Refractive Index
1.4420 expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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