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Pentaerythrityl Tetrastearate

CAS: 115-83-3 | C77H148O8

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 115-83-3
Molecular Formula: C77H148O8
Molecular Weight: 1202.022999999999 g/mol

Names and Synonyms:

Pentaerythrityl Tetrastearate
Octadecanoic acid, 1,1′-[2,2-bis[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl] ester
Stearic acid, neopentanetetrayl ester
Pentaerythritol, tetrastearate
Octadecanoic acid, 2,2-bis[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl ester
Stearic acid, tetraester with pentaerythritol
Pentaerythrityl tetrastearate
Cyclochem PETS
Nissan Unister H 476
Deoflow 821
Hexawax
Unister H 476
Loxiol VP 861
VPG 861
Aflux 54
Loxiol HOB 7119
EW 400
Loxial 7119
Loxiol P 861
Loxiol VPG 861
Glycolube P(ETS)
Rikester EW 440A
Glycolube P
EW 440A
WEP 6
Nissan Electol WEP 6
Loxiol 1206
H 476
Loxiol EP 8578
EP 8578
3V
PETS
WB 222
PETS-G
RH 313C
EW 400 (mold releasing agent)
Rikester EW 440AT
P 861
D 821
PETS-AHS
Unister F 538
Loxiol VPG 881
EW 440
R 0019
Loxiol P 861/3.5
P 861/3.5
Faci L 349
Finalux G 748
T 0104
Laiyinsan 54
Laiyinsan A 54

Identifiers:

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3

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 1202.02 g/mol Legacy Database
cas-canonical-smile O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC None Legacy Database
cas-inchi InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3 None Legacy Database
cas-inchi-key InChIKey=OCKWAZCWKSMKNC-UHFFFAOYSA-N None Legacy Database
cas-name Pentaerythrityl tetrastearate None Legacy Database
LogP 25.191600000000037 RDKit

Molecular

Property Value Source
Molecular Weight 1202.022999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 1201.117421696 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 85 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 8 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 72 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 105.20000000000002 Ų RDKit

Molar

Property Value Source
Molar Refractivity 364.45300000000077 RDKit

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