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Molecule
Anisaldehyde Dimethyl Acetal
CAS: 2186-92-7 · C10H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2186-92-7
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
2186-92-7
SMILES
COc1ccc(C(OC)OC)cc1
InChI Key
NNHYAHOTXLASEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3
Names and Synonyms
- Anisaldehyde Dimethyl Acetal Synonym
- Benzene, 1-(dimethoxymethyl)-4-methoxy- Synonym
- p-Anisaldehyde, dimethyl acetal Synonym
- Toluene, p,α,α-trimethoxy- Synonym
- 1-(Dimethoxymethyl)-4-methoxybenzene Synonym
- p-Methoxybenzaldehyde dimethyl acetal Synonym
- 4-Methoxybenzaldehyde dimethyl acetal Synonym
- Anisaldehyde dimethyl acetal Synonym
- (p-Methoxyphenyl)dimethoxymethane Synonym
- Anisic aldehyde dimethyl acetal Synonym
- Dimethoxy(4-methoxyphenyl)methane Synonym
- 4-Anisaldehyde dimethyl acetal Synonym
- p-(Dimethoxymethyl)anisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.219 g/mol | RDKit | |
| Boiling Point | 123 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)C(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNHYAHOTXLASEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Anisaldehyde dimethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.9866 | RDKit |
| 1.96 | chempirical lib | |
| Molar Refractivity | 49.753000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 182.094294308 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
