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Molecule
Hexadecyl 3,5-Di-Tert-Butyl-4-Hydroxybenzoate
CAS: 67845-93-6 · C31H54O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67845-93-6
- Molecular Formula
- C31H54O3
- Molecular Mass
- 474.77 g/mol
Identifiers
CAS Registry Number
67845-93-6
SMILES
CCCCCCCCCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI Key
NZYMWGXNIUZYRC-UHFFFAOYSA-N
InChI
InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3
Names and Synonyms
- Hexadecyl 3,5-Di-Tert-Butyl-4-Hydroxybenzoate Synonym
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester Synonym
- Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate Synonym
- Cyasorb UV 2908 Synonym
- Cyagard UV 2908 Synonym
- Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate Synonym
- UV 2908 Synonym
- Hexadecyl 4-hydroxy-3,5-di(tert-butyl)benzoate Synonym
- Kemisorb 114 Synonym
- Songsorb 2908PW Synonym
- Light Stabilizer 2908 Synonym
- Hexadecyl 3,5-bis-tert-butyl-4-hydroxybenzoate Synonym
- Cyasorb 2908 Synonym
- 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzoic acid hexadecyl ester Synonym
- Sabostab UV 37 Synonym
- Antioxidant 2908 Synonym
- 3,5-Di-tert-butyl-4-hydroxybenzoic acid hexadecyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.77 g/mol | CAS Common Chemistry |
| 474.7700000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCC)C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZYMWGXNIUZYRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 9.625299999999998 | RDKit |
| 9.6253 | RDKit | |
| 9.85 | chempirical lib | |
| Molar Refractivity | 146.1012999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7742 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 474.40729558799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 474.77 g/mol. Edit any field — others recompute live.
