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2-[[4-[[2-(1-Methylethoxy)Ethoxy]Methyl]Phenoxy]Methyl]Oxirane
CAS: 66722-57-4 | C15H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66722-57-4
Molecular Formula:
C15H22O4
Molecular Mass:
266.34 g/mol
Names and Synonyms:
2-[[4-[[2-(1-Methylethoxy)Ethoxy]Methyl]Phenoxy]Methyl]Oxirane
2-[[4-(2-Propan-2-yloxyethoxymethyl)phenoxy]methyl]oxirane
Oxirane, 2-[[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]-
Oxirane, [[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]-
2-[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane
[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane
Identifiers:
SMILES:
CC(C)OCCOCc1ccc(OCC2CO2)cc1
InChI:
InChI=1S/C15H22O4/c1-12(2)17-8-7-16-9-13-3-5-14(6-4-13)18-10-15-11-19-15/h3-6,12,15H,7-11H2,1-2H3
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 | 266.34 g/mol | CAS Common Chemistry |
| 266.337 g/mol | RDKit | |
| 266.151809184 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)COCCOC(C)C)CC2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O4/c1-12(2)17-8-7-16-9-13-3-5-14(6-4-13)18-10-15-11-19-15/h3-6,12,15H,7-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTXODTOQINKROX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.22 Ų | RDKit |
| LogP | 2.4058 | RDKit |
| Molar Refractivity | 72.42100000000005 | RDKit |
