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Molecule
4-(1,1-Dimethylethoxy)Benzaldehyde
CAS: 57699-45-3 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57699-45-3
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
57699-45-3
SMILES
CC(C)(C)Oc1ccc(C=O)cc1
InChI Key
VWSFZYXXQDKXKQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
Names and Synonyms
- 4-(1,1-Dimethylethoxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(1,1-dimethylethoxy)- Synonym
- 4-(1,1-Dimethylethoxy)benzaldehyde Synonym
- p-tert-Butoxybenzaldehyde Synonym
- 4-tert-Butoxybenzaldehyde Synonym
- 4-[(1,1-Dimethylethyl)oxy]benzaldehyde Synonym
- 4-((2-Methylpropan-2-yl)oxy)benzaldehyde Synonym
- 4-tert-Butyloxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC(C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWSFZYXXQDKXKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.676400000000001 | RDKit |
| 2.6764 | RDKit | |
| Molar Refractivity | 52.21050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
