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24529-88-2

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Basic Information
CAS No.: 24529-88-2
Name: 1,2-DIOLEOYL-SN-GLYCEROL
Article Data: 19
Molecular Structure:
Molecular Structure of 24529-88-2 (1,2-DIOLEOYL-SN-GLYCEROL)
Formula: C39H72 O5
Molecular Weight: 620.998
Synonyms: 9-Octadecenoicacid (9Z)-, (1S)-1-(hydroxymethyl)-1,2-ethanediyl ester (9CI); 9-Octadecenoicacid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-; Olein, 1,2-di-,(S)-(-)- (8CI); 1,2-Di-O-oleoyl-sn-glycerol; 1,2-Dioleoyl-sn-glycerol;sn-1,2-Diolein; sn-1,2-Dioleoylglycerol
Density: 0.934g/cm3
Boiling Point: 670.8°Cat760mmHg
Flash Point: 186.3°C
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 72.83000
LogP: 11.50870
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Chemistry

Molecule structure of Sn-1,2-Diolein (CAS NO.24529-88-2) :

IUPAC Name: [(2S)-1-hydroxy-3-[(E)-octadec-9-enoyl]oxypropan-2-yl](Z)-octadec-9-enoate 
Molecular Weight: 620.98598 g/mol
Molecular Formula: C39H72O5 
Density: 0.934 g/cm3 
Boiling Point: 670.8 °C at 760 mmHg 
Flash Point: 186.3 °C
Storage Temp.: −20 °C
Index of Refraction: 1.477
Molar Refractivity: 187.88 cm3
Molar Volume: 664.3 cm3
Polarizability: 74.48×10-24 cm3
Surface Tension: 35.5 dyne/cm 
Enthalpy of Vaporization: 112.78 kJ/mol
Vapour Pressure: 7.31E-21 mmHg at 25 °C
XLogP3-AA: 14.3
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 36
Exact Mass: 620.537975
MonoIsotopic Mass: 620.537975
Topological Polar Surface Area: 72.8
Heavy Atom Count: 44
Complexity: 671
Defined Atom StereoCenter Count: 1
Defined Bond StereoCenter Count: 2
Covalently-Bonded Unit Count: 1
Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC
Isomeric SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18-/t37-/m0/s1
InChIKey of Sn-1,2-Diolein (CAS NO.24529-88-2) : AFSHUZFNMVJNKX-CSWDEDFYSA-N

Toxicity Data With Reference

1.    

dns-skn-mus 104 µmol/kg

     CRNGDP    Carcinogenesis. 7 (1986),1865.

Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety Statements: 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: RK1250000
F: 23

Specification

 Sn-1,2-Diolein (CAS NO.24529-88-2) is also called 4-02-00-01662 (Beilstein Handbook Reference) ; BRN 1730457 ;
sn-1,2-Dioleoylglycerol ; 9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)- (9CI) ; Olein, 1,2-di-, (S)-(-)- .