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110086-93-6 molecular structure
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2-methyl-5-oxopentan-2-yl acetate

ChemBase ID: 797767
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
CC(=O)OC(CCC=O)(C)C
Canonical SMILES:
O=CCCC(OC(=O)C)(C)C
InChI:
InChI=1S/C8H14O3/c1-7(10)11-8(2,3)5-4-6-9/h6H,4-5H2,1-3H3
InChIKey:
CCVZQYSFWDNPSH-UHFFFAOYSA-N

Cite this record

CBID:797767 http://www.chembase.cn/molecule-797767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-oxopentan-2-yl acetate
IUPAC Traditional name
2-methyl-5-oxopentan-2-yl acetate
Synonyms
Acetic acid 1,1-dimethyl-4-oxo-butyl ester
CAS Number
110086-93-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9738 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9738 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.848563  H Acceptors
H Donor LogD (pH = 5.5) 0.46474102 
LogD (pH = 7.4) 0.46474102  Log P 0.46474102 
Molar Refractivity 41.0834 cm3 Polarizability 16.33082 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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