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362703-30-8 molecular structure
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methyl 4-cyanooxane-4-carboxylate

ChemBase ID: 43985
Molecular Formular: C8H11NO3
Molecular Mass: 169.17784
Monoisotopic Mass: 169.07389322
SMILES and InChIs

SMILES:
C1CC(CCO1)(C(=O)OC)C#N
Canonical SMILES:
COC(=O)C1(CCOCC1)C#N
InChI:
InChI=1S/C8H11NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-5H2,1H3
InChIKey:
ZOCVBMSJKWEGQO-UHFFFAOYSA-N

Cite this record

CBID:43985 http://www.chembase.cn/molecule-43985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-cyanooxane-4-carboxylate
IUPAC Traditional name
methyl 4-cyanooxane-4-carboxylate
Synonyms
Methyl 4-cyanotetrahydro-2H-pyran-4-carboxylate
methyl 4-cyanooxane-4-carboxylate
CAS Number
362703-30-8
MDL Number
MFCD11100237
PubChem SID
162048748
PubChem CID
16726727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16726727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.1492099  LogD (pH = 7.4) 0.1492099 
Log P 0.1492099  Molar Refractivity 41.361 cm3
Polarizability 16.122227 Å3 Polar Surface Area 59.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
-1.033 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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