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34695-32-4 molecular structure
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4-hydroxy-4-methyloxane-2,6-dione

ChemBase ID: 170894
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C1C(CC(=O)OC1=O)(O)C
Canonical SMILES:
O=C1OC(=O)CC(C1)(C)O
InChI:
InChI=1S/C6H8O4/c1-6(9)2-4(7)10-5(8)3-6/h9H,2-3H2,1H3
InChIKey:
UWOCHZAKVUAJQJ-UHFFFAOYSA-N

Cite this record

CBID:170894 http://www.chembase.cn/molecule-170894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-4-methyloxane-2,6-dione
IUPAC Traditional name
4-hydroxy-4-methyloxane-2,6-dione
Synonyms
3-Hydroxy-3-methylpentane-1,5-dioic Anhydride
Dihydro-4-hydroxy-4-methyl-2H-pyran-2,6(3H)-dione
Dicrotalic Anhydride
3-Hydroxy-3-methylglutaric Anhydride
CAS Number
34695-32-4
PubChem SID
164226804
PubChem CID
5239430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948265 external link Add to cart
PubChem 5239430 external link
Data Source Data ID Price
TRC
H948265 external link Add to cart Please log in.
Data Source Data ID
PubChem 5239430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.518726  H Acceptors
H Donor LogD (pH = 5.5) -0.6140692 
LogD (pH = 7.4) -0.6140693  Log P -0.6140692 
Molar Refractivity 30.9323 cm3 Polarizability 12.6708555 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to yellow Solid expand Show data source
Melting Point
97-99°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948265 external link
A 3-Alkyl-3-hydroxyglutaric acid; a new class of hypocholesterolemic HMG CoA reductase inhibitors.

REFERENCES

REFERENCES

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  • • Baran, J.S., et al.: J. Med. Chem., 28, 597 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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