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72544-16-2 molecular structure
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1-(2-methylpropyl)piperidin-4-one

ChemBase ID: 92253
Molecular Formular: C9H17NO
Molecular Mass: 155.23738
Monoisotopic Mass: 155.13101417
SMILES and InChIs

SMILES:
N1(CC(C)C)CCC(=O)CC1
Canonical SMILES:
CC(CN1CCC(=O)CC1)C
InChI:
InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
InChIKey:
KMTASGXMTBUSSP-UHFFFAOYSA-N

Cite this record

CBID:92253 http://www.chembase.cn/molecule-92253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylpropyl)piperidin-4-one
IUPAC Traditional name
1-(2-methylpropyl)piperidin-4-one
Synonyms
1-(2-Methylpropyl)-4-piperidone
1-(2-methylpropyl)piperidin-4-one
1-Isobutyl-4-piperidinone
1-Isobutyl-4-piperidone
N-Isobutyl-4-piperidinone
1-(2-Methylpropyl)-4-piperidone
1-(2-Methylpropyl)piperidin-4-one
1-Isobutylpiperidin-4-one
1-(2-甲基丙基)-4-哌啶酮
CAS Number
72544-16-2
EC Number
276-712-2
MDL Number
MFCD00190595
PubChem SID
24879310
162078951
PubChem CID
4202451

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.80752  H Acceptors
H Donor LogD (pH = 5.5) -0.84256756 
LogD (pH = 7.4) 0.8841303  Log P 1.417436 
Molar Refractivity 46.2077 cm3 Polarizability 18.177366 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
220 °C(lit.) expand Show data source
220°C°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Density
0.914 expand Show data source
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4560 expand Show data source
n20/D 1.456(lit.) expand Show data source
Hydrophobicity(logP)
1.561 expand Show data source
Storage Warning
Irritant/Store at 2-8°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H17NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 553190 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - M326515 external link
1-(2-Methylpropyl)-4-piperidone had potential use in the manufacturing of medicament for promoting bone regrowth and repair.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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