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823-36-9 molecular structure
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2-ethylcyclopentane-1,3-dione

ChemBase ID: 295592
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
CCC1C(=O)CCC1=O
Canonical SMILES:
CCC1C(=O)CCC1=O
InChI:
InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
InChIKey:
YDFBIBUYOUFJMR-UHFFFAOYSA-N

Cite this record

CBID:295592 http://www.chembase.cn/molecule-295592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylcyclopentane-1,3-dione
IUPAC Traditional name
2-ethylcyclopentane-1,3-dione
Synonyms
2-Ethyl-1,3-cyclopentanedione
2-乙基-1,3-环戊烷二酮
CAS Number
823-36-9
EC Number
212-512-3
MDL Number
MFCD00044191
Beilstein Number
1860068
PubChem SID
180681123
PubChem CID
69978

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 69978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.910581  H Acceptors
H Donor LogD (pH = 5.5) 1.3638804 
LogD (pH = 7.4) 1.3625696  Log P 1.3638972 
Molar Refractivity 33.5151 cm3 Polarizability 13.055906 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)
Melting Point
168-170°C expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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