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69947-09-7 molecular structure
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1,4-dioxaspiro[4.5]decane-8-carbonitrile

ChemBase ID: 68909
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
O1CCOC21CCC(CC2)C#N
Canonical SMILES:
N#CC1CCC2(CC1)OCCO2
InChI:
InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
InChIKey:
WZWQNWWFCHNJON-UHFFFAOYSA-N

Cite this record

CBID:68909 http://www.chembase.cn/molecule-68909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dioxaspiro[4.5]decane-8-carbonitrile
IUPAC Traditional name
1,4-dioxaspiro[4.5]decane-8-carbonitrile
Synonyms
1,4-Dioxaspiro[4.5]decane-8-carbonitrile
CAS Number
69947-09-7
MDL Number
MFCD09037879
PubChem SID
162034639
PubChem CID
11116433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0290279  LogD (pH = 7.4) 1.0290279 
Log P 1.0290279  Molar Refractivity 43.7162 cm3
Polarizability 17.105152 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.176 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
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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