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23081-86-9 molecular structure
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1-butylpiperidin-4-one

ChemBase ID: 44341
Molecular Formular: C9H17NO
Molecular Mass: 155.23738
Monoisotopic Mass: 155.13101417
SMILES and InChIs

SMILES:
N1(CCC(=O)CC1)CCCC
Canonical SMILES:
CCCCN1CCC(=O)CC1
InChI:
InChI=1S/C9H17NO/c1-2-3-6-10-7-4-9(11)5-8-10/h2-8H2,1H3
InChIKey:
OCNWYKFGWLGNHZ-UHFFFAOYSA-N

Cite this record

CBID:44341 http://www.chembase.cn/molecule-44341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butylpiperidin-4-one
IUPAC Traditional name
1-butylpiperidin-4-one
Synonyms
1-Butyltetrahydro-4(1H)-pyridinone
1-Butylpiperidin-4-one
CAS Number
23081-86-9
MDL Number
MFCD00023404
PubChem SID
162049104
PubChem CID
89995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -0.589412 
LogD (pH = 7.4) 1.0848647  Log P 1.4970318 
Molar Refractivity 46.3371 cm3 Polarizability 18.177366 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.825996 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
50 °C @ 0.1 mbar expand Show data source
50°C/0.1mm 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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