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57641-76-6 molecular structure
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5-ethylcyclohexane-1,3-dione hydrate

ChemBase ID: 90212
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
O=C1CC(=O)CC(C1)CC.O
Canonical SMILES:
CCC1CC(=O)CC(=O)C1.O
InChI:
InChI=1S/C8H12O2.H2O/c1-2-6-3-7(9)5-8(10)4-6;/h6H,2-5H2,1H3;1H2
InChIKey:
PHWQECLFSRTDNA-UHFFFAOYSA-N

Cite this record

CBID:90212 http://www.chembase.cn/molecule-90212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethylcyclohexane-1,3-dione hydrate
IUPAC Traditional name
5-ethylcyclohexane-1,3-dione hydrate
Synonyms
1,3-Dioxo-5-ethylcyclohexane hydrate
5-Ethylcyclohexane-1,3-dione hydrate
CAS Number
57641-76-6
MDL Number
MFCD06202339
PubChem SID
162077050
PubChem CID
18526305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59473 external link Add to cart Please log in.
Data Source Data ID
PubChem 18526305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.386269  H Acceptors
H Donor LogD (pH = 5.5) -0.5291162 
LogD (pH = 7.4) -1.5716965  Log P 1.5524987 
Molar Refractivity 38.0902 cm3 Polarizability 14.890126 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
56-59°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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