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Molecule
3,5-Dimethyl-4-Isoxazolemethanol
CAS: 19788-36-4 · C6H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19788-36-4
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
19788-36-4
SMILES
Cc1noc(C)c1CO
InChI Key
JISPGFYJPXGNBY-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
Names and Synonyms
- 3,5-Dimethyl-4-Isoxazolemethanol Systematic Name
- 4-Isoxazolemethanol, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-4-isoxazolemethanol Synonym
- NSC 151752 Synonym
- (3,5-Dimethylisoxazol-4-yl)methanol Synonym
- (3,5-Dimethyl-1,2-oxazol-4-yl)methanol Synonym
- (Dimethyl-1,2-oxazol-4-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.143 g/mol | RDKit | |
| 128.151 g/mol | chempirical lib | |
| Canonical SMILES | OCC=1C(=NOC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JISPGFYJPXGNBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-isoxazolemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 0.7837399999999999 | RDKit |
| 0.7837 | RDKit | |
| Molar Refractivity | 31.89979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
External Resources
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MW = 127.14 g/mol. Edit any field — others recompute live.
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