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1338-41-6 molecular structure
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2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

ChemBase ID: 106081
Molecular Formular: C24H46O6
Molecular Mass: 430.61844
Monoisotopic Mass: 430.32943919
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O
InChI:
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3
InChIKey:
HVUMOYIDDBPOLL-UHFFFAOYSA-N

Cite this record

CBID:106081 http://www.chembase.cn/molecule-106081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate
IUPAC Traditional name
sorbitan monostearate
Synonyms
Span 60
SORBITAN MONOSTEARATE
CAS Number
1338-41-6
EC Number
215-664-9
PubChem SID
162087185
PubChem CID
3793749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02198997 external link Add to cart Please log in.
Data Source Data ID
PubChem 3793749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.746294  H Acceptors
H Donor LogD (pH = 5.5) 5.241876 
LogD (pH = 7.4) 5.241874  Log P 5.241876 
Molar Refractivity 117.6869 cm3 Polarizability 47.5313 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
WG2933500 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02198997 external link
Fatty acid composition:
Stearic acid (C18:0) ~50%; balance primarily palmitic acid (C16:0)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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