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Molecule
4-[[2-(1-Methylethoxy)Ethoxy]Methyl]Phenol
CAS: 177034-57-0 · C12H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 177034-57-0
- Molecular Formula
- C12H18O3
- Molecular Mass
- 210.27 g/mol
Identifiers
CAS Registry Number
177034-57-0
SMILES
CC(C)OCCOCc1ccc(O)cc1
InChI Key
ISQLWWCGQXEAJG-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O3/c1-10(2)15-8-7-14-9-11-3-5-12(13)6-4-11/h3-6,10,13H,7-9H2,1-2H3
Names and Synonyms
- 4-[[2-(1-Methylethoxy)Ethoxy]Methyl]Phenol Synonym
- Phenol, 4-[[2-(1-methylethoxy)ethoxy]methyl]- Synonym
- 4-[[2-(1-Methylethoxy)ethoxy]methyl]phenol Synonym
- 4-[(2-Isopropoxyethoxy)methyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.27 g/mol | CAS Common Chemistry |
| 210.27300000000002 g/mol | RDKit | |
| 210.273 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)COCCOC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O3/c1-10(2)15-8-7-14-9-11-3-5-12(13)6-4-11/h3-6,10,13H,7-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISQLWWCGQXEAJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[[2-(1-Methylethoxy)ethoxy]methyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.3338 | RDKit |
| Molar Refractivity | 58.85080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 210.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 210.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O3.
