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2,4,5-Trimethyl-3-Oxazoline
CAS: 22694-96-8 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22694-96-8
Molecular Formula:
C6H11NO
Molecular Weight:
113.15999999999998 g/mol
Names and Synonyms:
2,4,5-Trimethyl-3-Oxazoline
2,4,5-Trimethyl-2,5-dihydro-1,3-oxazole
2,4,5-Trimethyl-Δ3-oxazoline
2,4,5-Trimethyl-3-oxazoline
2,5-Dihydro-2,4,5-trimethyloxazole
3-Oxazoline, 2,4,5-trimethyl-
Oxazole, 2,5-dihydro-2,4,5-trimethyl-
Identifiers:
SMILES:
CC1=NC(C)OC1C
InChI:
InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 113.15999999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 113.084063972 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 21.59 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.212 | RDKit |
molecular_mass | 113.16 g/mol | Legacy Database |
cas-canonical-smile | N1=C(C)C(OC1C)C None | Legacy Database |
cas-inchi | InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=YFSGRMONVCFYTC-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2,4,5-Trimethyl-3-oxazoline None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.11799999999999 | RDKit |