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13395-36-3 molecular structure
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ethyl 5,5-dimethyl-2,4-dioxohexanoate

ChemBase ID: 54088
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C(C)(C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=O)CC(=O)C(C)(C)C
InChI:
InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
InChIKey:
NIMKIMUBJFWPTD-UHFFFAOYSA-N

Cite this record

CBID:54088 http://www.chembase.cn/molecule-54088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5,5-dimethyl-2,4-dioxohexanoate
IUPAC Traditional name
ethyl 5,5-dimethyl-2,4-dioxohexanoate
Synonyms
5,5-Dimethyl-2,4-dioxo-hexanoic acid ethyl ester
Ethyl trimethylacetopyruvate
Ethyl 5,5-dimethyl-2,4-dioxohexanoate
Ethyl 5,5-dimethyl-2,4-dioxohexanoate
Trimethylacetopyruvic acid ethyl ester
Ethyl trimethylacetopyruvate
三甲基乙酰基丙酮酸乙酯
CAS Number
13395-36-3
EC Number
236-478-4
MDL Number
MFCD00052319
Beilstein Number
510374
PubChem SID
162058851
PubChem CID
83403

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.51332  H Acceptors
H Donor LogD (pH = 5.5) 2.822879 
LogD (pH = 7.4) 2.7910924  Log P 2.8232996 
Molar Refractivity 51.105 cm3 Polarizability 20.113941 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
68-70°C/0.5mm expand Show data source
68-70°C/0.5mm expand Show data source
Refractive Index
1.4700 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
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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