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2-Stearo-1-olein

CAT: 0572-TRC-S686480-100MGSize: 100 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-S686480-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38635-46-0
Synonyms
Glycerol 1-Oleate 2-Stearate; (Z)-9-Octadecenoic Acid 3-Hydroxy-2-[(1-oxooctadecyl)oxy]propyl Ester
Hazard Statement
No Data Available
Smiles
OCC(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Molecular Formula
C39H74O5
Molecular Weight
623.02
InChI
InChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-
Additionnal Information
IUPAC name: 3-hydroxy-2-(stearoyloxy)propyl oleate
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

2-Stearo-1-olein
CAS Number38635-46-0
PubChem CID124511399
IUPAC Name[(2R)-1-hydroxy-3-[(E)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
Molecular FormulaC39H74O5
Molecular Weight623.0
XLogP15.3
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count37
Heavy Atom Count44
Formal Charge0
Complexity632
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17+/t37-/m1/s1
InChIKey
QFAYEXQEVKDUJW-NVSXKVMVSA-N
Chemical Structure
2D Structure
2D structure of 2-Stearo-1-olein
CAS: 38635-46-0
CID: 124511399
Formula: C39H74O5
MW: 623.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.0
XLogP315.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count37
Exact Mass622.55362546
Monoisotopic Mass622.55362546
Topological Polar Surface Area72.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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