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5355-68-0 molecular structure
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1-(propan-2-yl)piperidin-4-one

ChemBase ID: 92438
Molecular Formular: C8H15NO
Molecular Mass: 141.2108
Monoisotopic Mass: 141.11536411
SMILES and InChIs

SMILES:
N1(CCC(=O)CC1)C(C)C
Canonical SMILES:
CC(N1CCC(=O)CC1)C
InChI:
InChI=1S/C8H15NO/c1-7(2)9-5-3-8(10)4-6-9/h7H,3-6H2,1-2H3
InChIKey:
CCDBCHAQIXKJCG-UHFFFAOYSA-N

Cite this record

CBID:92438 http://www.chembase.cn/molecule-92438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)piperidin-4-one
IUPAC Traditional name
1-isopropylpiperidin-4-one
Synonyms
1-isopropylpiperidin-4-one
1-Isopropyl-4-piperidone
1-Isopropylpiperidin-4-one 98%
1-Isopropyl-4-piperidone
1-异丙基-4-哌啶酮
CAS Number
5355-68-0
EC Number
226-339-6
MDL Number
MFCD00038035
Beilstein Number
107857
PubChem SID
162079136
PubChem CID
79313

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.825556  H Acceptors
H Donor LogD (pH = 5.5) -1.1100056 
LogD (pH = 7.4) 0.55327415  Log P 0.9465158 
Molar Refractivity 41.6309 cm3 Polarizability 16.334124 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-101°C/27mm expand Show data source
Density
0.950 expand Show data source
Refractive Index
1.4665 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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