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4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]Benzeneethanol
CAS: 361382-26-5 | C16H23NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
361382-26-5
Molecular Formula:
C16H23NO2
Molecular Mass:
261.36 g/mol
Names and Synonyms:
4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]Benzeneethanol
Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-
4-[1-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]benzeneethanol
Identifiers:
SMILES:
CC1(C)COC(C(C)(C)c2ccc(CCO)cc2)=N1
InChI:
InChI=1S/C16H23NO2/c1-15(2)11-19-14(17-15)16(3,4)13-7-5-12(6-8-13)9-10-18/h5-8,18H,9-11H2,1-4H3
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 | 261.36 g/mol | CAS Common Chemistry |
| 261.36499999999995 g/mol | RDKit | |
| 261.172878976 g/mol | RDKit | |
| Canonical SMILES | OCCC1=CC=C(C=C1)C(C2=NC(C)(C)CO2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO2/c1-15(2)11-19-14(17-15)16(3,4)13-7-5-12(6-8-13)9-10-18/h5-8,18H,9-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJZPZWCCWIEQRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[1-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]benzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 2.7063000000000006 | RDKit |
| Molar Refractivity | 77.72380000000004 | RDKit |
