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Molecule
Vanillin Propylene Glycol Acetal
CAS: 68527-74-2 · C11H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68527-74-2
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
68527-74-2
SMILES
COc1cc(C2OCC(C)O2)ccc1O
InChI Key
RFGCVZIIIHRESZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3
Names and Synonyms
- Vanillin Propylene Glycol Acetal Common Name
- Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)- Synonym
- 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol Synonym
- Vanillin propylene glycol acetal Synonym
- Vanillin 1,2-propylene glycol acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999998 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC)C2OCC(O2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFGCVZIIIHRESZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vanillin propylene glycol acetal | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.8346999999999998 | RDKit |
| 1.8347 | RDKit | |
| 1.82 | chempirical lib | |
| Molar Refractivity | 53.89880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 210.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
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