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Stearin

CAS: 555-43-1 | C57H110O6

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 555-43-1
Molecular Formula: C57H110O6
Molecular Weight: 891.500999999999 g/mol

Names and Synonyms:

Stearin
2,3-Di(octadecanoyloxy)propyl octadecanoate
1,2,3-Propanetriyltris(octadecanoate)
Dynasan D118
PPM 17000
Esteride G-S
A 3D
Radia 7512
Ligalub GT
Pationic 919
Tegin BL 150V
Triglyceride SSS
Rikemal VT 50
Coatex 21
Glycolube TS
Daiwax STG
Glyceryl trioctadecanoate
Edenor NHTi
Loxiol EP 218
Prisorine 2041
Triglyceride StStSt
SSS
Glycerin tristearate
Rikemal VT
Glycerine tristearate
Edenor NHTl
Tristearoylglycerol
Hardened Oil
Glycowax S 932
Dynasan 118
Spezialfett 118
Stearoyl triglyceride
Glycerol trioctadecanoate
Stearic triglyceride
Trioctadecanoin
Stearic acid triglycerin ester
Stearic acid triglyceride
Glycerol tristearate
Tristearin
Glyceryl tristearate
Octadecanoic acid, 1,2,3-propanetriyl ester
Stearin, tri-
Octadecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester

Identifiers:

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 891.50 g/mol Legacy Database
density 0.86 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Stearin None Legacy Database
cas-canonical-smile O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC None Legacy Database
cas-density 0.8559 g/cm3 @ Temp: 90 °C None Legacy Database
cas-inchi InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 None Legacy Database
cas-inchi-key InChIKey=DCXXMTOCNZCJGO-UHFFFAOYSA-N None Legacy Database
cas-melting-point 55 °C None Legacy Database
cas-name Tristearin None Legacy Database
wikipedia-name Stearin None Legacy Database
LogP 18.769099999999984 RDKit

Molecular

Property Value Source
Molecular Weight 891.500999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 890.83024124 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 63 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 6 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 53 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 78.9 Ų RDKit

Molar

Property Value Source
Molar Refractivity 270.43599999999896 RDKit

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