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Molecule
Ethylvanillin Propylene Glycol Acetal
CAS: 68527-76-4 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68527-76-4
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
68527-76-4
SMILES
CCOc1cc(C2OCC(C)O2)ccc1O
InChI Key
IFUIILQWHYHIEK-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3
Names and Synonyms
- Ethylvanillin Propylene Glycol Acetal Common Name
- Phenol, 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)- Synonym
- 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol Synonym
- Ethylvanillin propylene glycol acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.256 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OCC)C2OCC(O2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IFUIILQWHYHIEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethylvanillin propylene glycol acetal | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 2.2248000000000006 | RDKit |
| 2.2248 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 58.51580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 224.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
