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765-85-5 molecular structure
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methyl cyclobutanecarboxylate

ChemBase ID: 59411
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C(=O)(C1CCC1)OC
Canonical SMILES:
COC(=O)C1CCC1
InChI:
InChI=1S/C6H10O2/c1-8-6(7)5-3-2-4-5/h5H,2-4H2,1H3
InChIKey:
CBTGNLZUIZHUHY-UHFFFAOYSA-N

Cite this record

CBID:59411 http://www.chembase.cn/molecule-59411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl cyclobutanecarboxylate
IUPAC Traditional name
methyl cyclobutanecarboxylate
Synonyms
Methyl cyclobutanecarboxylate
CAS Number
765-85-5
MDL Number
MFCD00095142
PubChem SID
162064174
PubChem CID
136594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1469132  LogD (pH = 7.4) 1.1469132 
Log P 1.1469132  Molar Refractivity 29.413 cm3
Polarizability 11.834835 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.095 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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