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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
Loading 3D structure...
Basic Information
CAS Registry Number:
7695-91-2
Molecular Formula:
C31H52O3
Molecular Mass:
472.75 g/mol
Names and Synonyms:
2H-1-Benzopyran-6-Ol, 3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trimethyltridecyl)-, 6-Acetate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate
6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
[2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
Identifiers:
SMILES:
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.75 g/mol | CAS Common Chemistry |
| 472.7540000000004 g/mol | RDKit | |
| 472.39164552399996 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 |
| Molar Refractivity | 144.03499999999988 | RDKit |
