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84794-38-7 molecular structure
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5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

ChemBase ID: 171770
Molecular Formular: C10H14O5
Molecular Mass: 214.21516
Monoisotopic Mass: 214.08412355
SMILES and InChIs

SMILES:
O1C(=O)C(=C(O)C(C)C)C(=O)OC1(C)C
Canonical SMILES:
CC(C(=C1C(=O)OC(OC1=O)(C)C)O)C
InChI:
InChI=1S/C10H14O5/c1-5(2)7(11)6-8(12)14-10(3,4)15-9(6)13/h5,11H,1-4H3
InChIKey:
NGAIJVQVOJMDFH-UHFFFAOYSA-N

Cite this record

CBID:171770 http://www.chembase.cn/molecule-171770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
IUPAC Traditional name
5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Synonyms
5-(1-Hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Isobutyryl Meldrum's Acid
CAS Number
84794-38-7
PubChem SID
164227680
PubChem CID
54706178

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I781000 external link Add to cart
PubChem 54706178 external link
Data Source Data ID Price
TRC
I781000 external link Add to cart Please log in.
Data Source Data ID
PubChem 54706178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3022346  H Acceptors
H Donor LogD (pH = 5.5) -1.3676959 
LogD (pH = 7.4) -1.8536528  Log P 1.6642389 
Molar Refractivity 52.4009 cm3 Polarizability 20.43684 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Brown Oil expand Show data source
Storage Condition
-20°C Freezer 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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