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6175-23-1 molecular structure
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nonane-2,4-dione

ChemBase ID: 301882
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CCCCCC(=O)CC(=O)C
Canonical SMILES:
CCCCCC(=O)CC(=O)C
InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3
InChIKey:
KFBXUKHERGLHLG-UHFFFAOYSA-N

Cite this record

CBID:301882 http://www.chembase.cn/molecule-301882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonane-2,4-dione
IUPAC Traditional name
nonane-2,4-dione
Synonyms
2,4-Nonanedione
2,4-壬烷二酮
CAS Number
6175-23-1
EC Number
228-219-9
MDL Number
MFCD00015276
Beilstein Number
1757688

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.030769  H Acceptors
H Donor LogD (pH = 5.5) 2.361099 
LogD (pH = 7.4) 2.2711241  Log P 2.3623757 
Molar Refractivity 44.5199 cm3 Polarizability 17.45102 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-103°C/19mm expand Show data source
Refractive Index
1.4608 expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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