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Molecule
2-[1-[3,5-Bis(1,1-Dimethylpropyl)-2-Hydroxyphenyl]Ethyl]-4,6-Bis(1,1-Dimethylpropyl)Phenyl 2-Propenoate
CAS: 123968-25-2 · C37H56O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123968-25-2
- Molecular Formula
- C37H56O3
- Molecular Mass
- 548.85 g/mol
Identifiers
CAS Registry Number
123968-25-2
SMILES
C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChI Key
STLLXWLDRUVCHL-UHFFFAOYSA-N
InChI
InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
Names and Synonyms
- 2-[1-[3,5-Bis(1,1-Dimethylpropyl)-2-Hydroxyphenyl]Ethyl]-4,6-Bis(1,1-Dimethylpropyl)Phenyl 2-Propenoate Systematic Name
- 2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester Synonym
- 2-[1-[3,5-Bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl 2-propenoate Synonym
- Sumilizer GS Synonym
- 2-[1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl]-4,6-di-tert-pentylphenyl acrylate Synonym
- 2,2′-Ethylidenebis(4,6-di-tert-amylphenol) monoacrylate Synonym
- Sumilizer GS(F) Synonym
- KY 500 Synonym
- KY 500 (Japanese antioxidant) Synonym
- Antioxidant GS Synonym
- HS 248P Synonym
- Sumiriser GS Synonym
- 2-[1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl]-4,6-di-tert-pentylphenyl acrylate Synonym
- 2-[1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl]-4,6-tert-pentylphenyl acrylate Synonym
- MileOx 549GS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.85 g/mol | CAS Common Chemistry |
| 548.8520000000003 g/mol | RDKit | |
| 548.852 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=CC(=CC1C(C)(C)CC)C(C)(C)CC)C(C2=CC(=CC(=C2O)C(C)(C)CC)C(C)(C)CC)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STLLXWLDRUVCHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[1-[3,5-Bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl 2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 10.385799999999994 | RDKit |
| 10.3858 | RDKit | |
| 10.52 | chempirical lib | |
| Molar Refractivity | 171.16579999999956 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5946 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 548.422945652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 548.85 g/mol. Edit any field — others recompute live.
