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597-71-7 molecular structure
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1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate

ChemBase ID: 110982
Molecular Formular: C13H20O8
Molecular Mass: 304.2931
Monoisotopic Mass: 304.1158176
SMILES and InChIs

SMILES:
COC(=O)CC(CC(=O)OC)(CC(=O)OC)CC(=O)OC
Canonical SMILES:
COC(=O)CC(CC(=O)OC)(CC(=O)OC)CC(=O)OC
InChI:
InChI=1S/C13H20O8/c1-18-9(14)5-13(6-10(15)19-2,7-11(16)20-3)8-12(17)21-4/h5-8H2,1-4H3
InChIKey:
DFEUPNHLWHFZTI-UHFFFAOYSA-N

Cite this record

CBID:110982 http://www.chembase.cn/molecule-110982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate
IUPAC Traditional name
1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate
Synonyms
PENTAERYTHRITOL TETRAACETATE
CAS Number
597-71-7
EC Number
209-907-8
PubChem SID
162096585
PubChem CID
2735113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05217310 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5346181  LogD (pH = 7.4) -0.5346181 
Log P -0.5346181  Molar Refractivity 68.7709 cm3
Polarizability 27.978525 Å3 Polar Surface Area 105.2 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
RZ2600000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217310 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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