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34303-48-5 molecular structure
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5-ethylazepan-2-one

ChemBase ID: 60210
Molecular Formular: C8H15NO
Molecular Mass: 141.2108
Monoisotopic Mass: 141.11536411
SMILES and InChIs

SMILES:
C1(=O)NCCC(CC1)CC
Canonical SMILES:
CCC1CCNC(=O)CC1
InChI:
InChI=1S/C8H15NO/c1-2-7-3-4-8(10)9-6-5-7/h7H,2-6H2,1H3,(H,9,10)
InChIKey:
APUFXJFIQXSTFQ-UHFFFAOYSA-N

Cite this record

CBID:60210 http://www.chembase.cn/molecule-60210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethylazepan-2-one
IUPAC Traditional name
5-ethylazepan-2-one
Synonyms
5-Ethylazepan-2-one
5-ethyl-2-azepanone
CAS Number
34303-48-5
MDL Number
MFCD12174725
PubChem SID
162025951
PubChem CID
12349307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12349307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.128827  H Acceptors
H Donor LogD (pH = 5.5) 1.0411158 
LogD (pH = 7.4) 1.0411158  Log P 1.0411158 
Molar Refractivity 40.6095 cm3 Polarizability 15.942945 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)
Hydrophobicity(logP)
1.193 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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