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Molecule
2H-1-Benzopyran-6-Ol, 3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trimethyltridecyl)-, 6-Acetate
CAS: 7695-91-2 · C31H52O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7695-91-2
- Molecular Formula
- C31H52O3
- Molecular Mass
- 472.75 g/mol
Identifiers
CAS Registry Number
7695-91-2
SMILES
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChI Key
ZAKOWWREFLAJOT-UHFFFAOYSA-N
InChI
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
Names and Synonyms
- 2H-1-Benzopyran-6-Ol, 3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trimethyltridecyl)-, 6-Acetate Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate Synonym
- 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate Synonym
- 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate Synonym
- [2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.75 g/mol | CAS Common Chemistry |
| 472.7540000000004 g/mol | RDKit | |
| 472.754 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAKOWWREFLAJOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 9.059960000000002 | RDKit |
| 9.06 | RDKit | |
| 9.61 | chempirical lib | |
| Molar Refractivity | 144.03499999999988 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7742 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 472.39164552399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 472.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C31H52O3.
