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Ethylvanillin Propylene Glycol Acetal
CAS: 68527-76-4 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68527-76-4
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Ethylvanillin Propylene Glycol Acetal
Phenol, 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Ethylvanillin propylene glycol acetal
Identifiers:
SMILES:
CCOc1cc(C2OCC(C)O2)ccc1O
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
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.256 g/mol | RDKit | |
| 224.104858992 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 |
| Molar Refractivity | 58.51580000000004 | RDKit |
