Home > Compound List > Compound details
90890-88-3 molecular structure
click picture or here to close

1-(3-methylbutyl)piperidin-4-one

ChemBase ID: 44477
Molecular Formular: C10H19NO
Molecular Mass: 169.26396
Monoisotopic Mass: 169.14666423
SMILES and InChIs

SMILES:
N1(CCC(=O)CC1)CCC(C)C
Canonical SMILES:
CC(CCN1CCC(=O)CC1)C
InChI:
InChI=1S/C10H19NO/c1-9(2)3-6-11-7-4-10(12)5-8-11/h9H,3-8H2,1-2H3
InChIKey:
CYAPBSDGKXPORX-UHFFFAOYSA-N

Cite this record

CBID:44477 http://www.chembase.cn/molecule-44477.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylbutyl)piperidin-4-one
IUPAC Traditional name
1-(3-methylbutyl)piperidin-4-one
Synonyms
1-Isopentyltetrahydro-4(1H)-pyridinone
CAS Number
90890-88-3
MDL Number
MFCD09027180
PubChem SID
162049240
PubChem CID
18526276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.815765  H Acceptors
H Donor LogD (pH = 5.5) -0.39957017 
LogD (pH = 7.4) 1.3064377  Log P 1.784051 
Molar Refractivity 50.8857 cm3 Polarizability 20.021254 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
60 °C @ 0.3 mbar expand Show data source
60°C/0.3mm expand Show data source
Storage Condition
Store under N2 at 4°C 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle