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Pentaerythrityl Tetrastearate
CAS: 115-83-3 | C77H148O8
2D Structure
3D Structure
Loading 3D structure...
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.
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 |
