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Molecule
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
Identifiers
CAS Registry Number
66722-57-4
SMILES
CC(C)OCCOCc1ccc(OCC2CO2)cc1
InChI Key
RTXODTOQINKROX-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[[4-[[2-(1-Methylethoxy)Ethoxy]Methyl]Phenoxy]Methyl]Oxirane Synonym
- 2-[[4-(2-Propan-2-yloxyethoxymethyl)phenoxy]methyl]oxirane Synonym
- Oxirane, 2-[[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]- Synonym
- Oxirane, [[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]- Synonym
- 2-[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane Synonym
- [[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.337 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 |
| 36.92 Ų | chempirical lib | |
| LogP | 2.4058 | RDKit |
| Molar Refractivity | 72.42100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 266.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 266.34 g/mol. Edit any field — others recompute live.
