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695-95-4 molecular structure
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methyl 3-oxocyclobutane-1-carboxylate

ChemBase ID: 63246
Molecular Formular: C6H8O3
Molecular Mass: 128.12592
Monoisotopic Mass: 128.04734412
SMILES and InChIs

SMILES:
C1(CC(=O)C1)C(=O)OC
Canonical SMILES:
COC(=O)C1CC(=O)C1
InChI:
InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
InChIKey:
IHLHSAIBOSSHQV-UHFFFAOYSA-N

Cite this record

CBID:63246 http://www.chembase.cn/molecule-63246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-oxocyclobutane-1-carboxylate
IUPAC Traditional name
methyl 3-oxocyclobutane-1-carboxylate
Synonyms
Methyl 3-oxocyclobutanecarboxylate
Methyl 3-oxocyclobutane-1-carboxylate
CAS Number
695-95-4
MDL Number
MFCD00604222
PubChem SID
162028985
PubChem CID
13992367

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.408144  H Acceptors
H Donor LogD (pH = 5.5) -0.032304496 
LogD (pH = 7.4) -0.032304496  Log P -0.032304496 
Molar Refractivity 30.0544 cm3 Polarizability 11.971691 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless liquid expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
min 98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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