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Phenol, 4-Methyl-, Reaction Products With Dicyclopentadiene And Isobutylene
CAS: 68610-51-5 | C21H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68610-51-5
Molecular Formula:
C21H28O
Molecular Mass:
296.45 g/mol
Names and Synonyms:
Phenol, 4-Methyl-, Reaction Products With Dicyclopentadiene And Isobutylene
Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene
Identifiers:
SMILES:
C1=CC2C3C=CC(C3)C2C1.C=C(C)C.Cc1ccc(O)cc1
InChI:
InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3
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 | 296.45 g/mol | CAS Common Chemistry |
| 296.45399999999995 g/mol | RDKit | |
| 296.214015516 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C.C=C(C)C.C1=CC2C3C=CC(C3)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQQYHXZNSYZMEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.667620000000006 | RDKit |
| Molar Refractivity | 94.80580000000005 | RDKit |
