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47458-32-2 molecular structure
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3-octadecyloxolane-2,5-dione

ChemBase ID: 111833
Molecular Formular: C22H40O3
Molecular Mass: 352.5512
Monoisotopic Mass: 352.29774514
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
InChI:
InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h20H,2-19H2,1H3
InChIKey:
ZJFCVUTYZHUNSW-UHFFFAOYSA-N

Cite this record

CBID:111833 http://www.chembase.cn/molecule-111833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-octadecyloxolane-2,5-dione
IUPAC Traditional name
3-octadecyloxolane-2,5-dione
Synonyms
OCTADECYLSUCCINIC ANHYDRIDE
CAS Number
47458-32-2
PubChem SID
162098122
PubChem CID
96562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05221220 external link Add to cart Please log in.
Data Source Data ID
PubChem 96562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.836343  LogD (pH = 7.4) 7.836343 
Log P 7.836343  Molar Refractivity 103.1231 cm3
Polarizability 41.3596 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78°C 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 - 05221220 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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