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Molecule
4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]Benzeneethanol
CAS: 361382-26-5 · C16H23NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 361382-26-5
- Molecular Formula
- C16H23NO2
- Molecular Mass
- 261.36 g/mol
Identifiers
CAS Registry Number
361382-26-5
SMILES
CC1(C)COC(C(C)(C)c2ccc(CCO)cc2)=N1
InChI Key
XJZPZWCCWIEQRR-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]Benzeneethanol Systematic Name
- Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]- Synonym
- 4-[1-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]benzeneethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.36 g/mol | CAS Common Chemistry |
| 261.36499999999995 g/mol | RDKit | |
| 261.365 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 |
| 2.7063 | RDKit | |
| Molar Refractivity | 77.72380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 261.172878976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 261.36 g/mol. Edit any field — others recompute live.
