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10333-11-6 molecular structure
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1,2,3,4,5,6,7,8-octahydroquinolin-2-one

ChemBase ID: 146727
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
C1CCC2=C(C1)CCC(=O)N2
Canonical SMILES:
O=C1CCC2=C(N1)CCCC2
InChI:
InChI=1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H2,(H,10,11)
InChIKey:
QKNPGPYFWRUKRM-UHFFFAOYSA-N

Cite this record

CBID:146727 http://www.chembase.cn/molecule-146727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4,5,6,7,8-octahydroquinolin-2-one
IUPAC Traditional name
3,4,5,6,7,8-hexahydro-1H-quinolin-2-one
Synonyms
3,4,5,6,7,8-Hexahydro-2(1H)-quinolinone
3,4,5,6,7,8-六氢-2(1H)-喹啉酮
CAS Number
10333-11-6
MDL Number
MFCD00012091
PubChem SID
24858051
162240919
PubChem CID
736004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
299642 external link Add to cart Please log in.
Data Source Data ID
PubChem 736004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.166469  H Acceptors
H Donor LogD (pH = 5.5) 0.6960042 
LogD (pH = 7.4) 0.69600356  Log P 0.6960042 
Molar Refractivity 44.3759 cm3 Polarizability 16.814457 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-146 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 299642 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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