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13246-52-1 molecular structure
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propanoyl 2-oxopentanoate

ChemBase ID: 813321
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
C(C(=O)C(=O)OC(=O)CC)CC
Canonical SMILES:
CCCC(=O)C(=O)OC(=O)CC
InChI:
InChI=1S/C8H12O4/c1-3-5-6(9)8(11)12-7(10)4-2/h3-5H2,1-2H3
InChIKey:
MNRGIYXCFWVASY-UHFFFAOYSA-N

Cite this record

CBID:813321 http://www.chembase.cn/molecule-813321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propanoyl 2-oxopentanoate
IUPAC Traditional name
propanoyl 2-oxopentanoate
Synonyms
ETHYL PROPIONYL PYRUVATE
CAS Number
13246-52-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34661 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34661 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.380466  H Acceptors
H Donor LogD (pH = 5.5) 2.0556738 
LogD (pH = 7.4) 2.0556738  Log P 2.0556738 
Molar Refractivity 41.2828 cm3 Polarizability 16.464851 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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