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16695-59-3 molecular structure
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2,2-dimethoxy-1-(piperidin-1-yl)ethan-1-one

ChemBase ID: 42519
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
C(=O)(N1CCCCC1)C(OC)OC
Canonical SMILES:
COC(C(=O)N1CCCCC1)OC
InChI:
InChI=1S/C9H17NO3/c1-12-9(13-2)8(11)10-6-4-3-5-7-10/h9H,3-7H2,1-2H3
InChIKey:
WQAKEXCQFZNEFH-UHFFFAOYSA-N

Cite this record

CBID:42519 http://www.chembase.cn/molecule-42519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethoxy-1-(piperidin-1-yl)ethan-1-one
IUPAC Traditional name
2,2-dimethoxy-1-(piperidin-1-yl)ethanone
Synonyms
2,2-Dimethoxy-1-piperidino-1-ethanone
1-(Dimethoxyacetyl)piperidine
2,2-Dimethoxy-1-(piperidin-1-yl)ethan-1-one
CAS Number
16695-59-3
MDL Number
MFCD08689667
PubChem SID
162047282
PubChem CID
10856222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10856222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.829386  H Acceptors
H Donor LogD (pH = 5.5) 0.4476952 
LogD (pH = 7.4) 0.4476952  Log P 0.4476952 
Molar Refractivity 48.8043 cm3 Polarizability 19.212313 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72 °C @ 0.01 mBar expand Show data source
72°C/0.01mm expand Show data source
Storage Warning
IRRITANT expand Show data source
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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