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Molecule
Phenol, 4-Methyl-, Reaction Products With Dicyclopentadiene And Isobutylene
CAS: 68610-51-5 · C21H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68610-51-5
- Molecular Formula
- C21H28O
- Molecular Mass
- 296.45 g/mol
Identifiers
CAS Registry Number
68610-51-5
SMILES
C1=CC2C3C=CC(C3)C2C1.C=C(C)C.Cc1ccc(O)cc1
InChI Key
UQQYHXZNSYZMEN-UHFFFAOYSA-N
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
Names and Synonyms
- Phenol, 4-Methyl-, Reaction Products With Dicyclopentadiene And Isobutylene Systematic Name
- Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.45 g/mol | CAS Common Chemistry |
| 296.45399999999995 g/mol | RDKit | |
| 296.454 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 |
| 5.6676 | RDKit | |
| 5.51 | chempirical lib | |
| Molar Refractivity | 94.80580000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 296.214015516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 296.45 g/mol. Edit any field — others recompute live.
