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3443-84-3 molecular structure
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1,3-dihydroxypropan-2-yl octadec-9-enoate

ChemBase ID: 125287
Molecular Formular: C21H40O4
Molecular Mass: 356.5399
Monoisotopic Mass: 356.29265976
SMILES and InChIs

SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO
InChI:
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3
InChIKey:
UPWGQKDVAURUGE-UHFFFAOYSA-N

Cite this record

CBID:125287 http://www.chembase.cn/molecule-125287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dihydroxypropan-2-yl octadec-9-enoate
IUPAC Traditional name
2-oleoylglycerol
Synonyms
2-Monoolein
2-Oleoylglycerol
2-Oleoylglycerol
CAS Number
3443-84-3
MDL Number
MFCD00171536
PubChem SID
24896769
162219637
PubChem CID
5319879
6259704
Chemspider ID
4478086
Unique Ingredient Identifier
9A2389K694
Wikipedia Title
2-Oleoylglycerol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M2787 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.278373  H Acceptors
H Donor LogD (pH = 5.5) 5.6092553 
LogD (pH = 7.4) 5.6092553  Log P 5.609256 
Molar Refractivity 104.4261 cm3 Polarizability 41.16768 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>113 °C expand Show data source
>113.0 °C expand Show data source
>235.4 °F expand Show data source
Density
0.958 g/cm3 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C21H40O4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M2787 external link
Packaging
Packaged under Argon.
Biochem/physiol Actions
2-Monoolein (2-Oleoylglycerol) is used as a GPR119 agonist than regulates GLP-1 release. 2-Monoolein may be used to differentiate and study the kinetics of monoacylglycerol lipase(s).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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