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106685-66-9 molecular structure
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2-(acetyloxy)-2-methylpropyl 3-oxobutanoate

ChemBase ID: 175994
Molecular Formular: C10H16O5
Molecular Mass: 216.23104
Monoisotopic Mass: 216.09977361
SMILES and InChIs

SMILES:
CC(=O)CC(=O)OCC(C)(C)OC(=O)C
Canonical SMILES:
CC(=O)CC(=O)OCC(OC(=O)C)(C)C
InChI:
InChI=1S/C10H16O5/c1-7(11)5-9(13)14-6-10(3,4)15-8(2)12/h5-6H2,1-4H3
InChIKey:
CWUSSQJYTJBVNJ-UHFFFAOYSA-N

Cite this record

CBID:175994 http://www.chembase.cn/molecule-175994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetyloxy)-2-methylpropyl 3-oxobutanoate
IUPAC Traditional name
2-(acetyloxy)-2-methylpropyl 3-oxobutanoate
Synonyms
3-Oxo-butanoic Acid 2-(Acetyloxy)-2-methylpropyl Ester
3-Oxobutanoic Acid 2-Acetoxy-2-methylpropyl Ester
CAS Number
106685-66-9
PubChem SID
164231904
PubChem CID
29986121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O848450 external link Add to cart
PubChem 29986121 external link
Data Source Data ID Price
TRC
O848450 external link Add to cart Please log in.
Data Source Data ID
PubChem 29986121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.312103  H Acceptors
H Donor LogD (pH = 5.5) 0.8259041 
LogD (pH = 7.4) 0.82537967  Log P 0.5925774 
Molar Refractivity 51.8088 cm3 Polarizability 20.857409 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light-Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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