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Molecule
4-Isopropoxybenzaldehyde
CAS: 18962-05-5 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18962-05-5
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
18962-05-5
SMILES
CC(C)Oc1ccc(C=O)cc1
InChI Key
WDANSDASCKBVKH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Names and Synonyms
- 4-Isopropoxybenzaldehyde Systematic Name
- Benzaldehyde, 4-(1-methylethoxy)- Synonym
- Benzaldehyde, p-isopropoxy- Synonym
- 4-(1-Methylethoxy)benzaldehyde Synonym
- 4-Isopropoxybenzaldehyde Synonym
- p-Isopropoxybenzaldehyde Synonym
- 4-(Isopropyloxy)benzaldehyde Synonym
- p-(Isopropyloxy)benzaldehyde Synonym
- NSC 69072 Synonym
- 4-[(1-Methylethyl)oxy]benzaldehyde Synonym
- 4-(Propan-2-yloxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Boiling Point | 135-136 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDANSDASCKBVKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 4-Isopropoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2863000000000007 | RDKit |
| 2.2863 | RDKit | |
| Molar Refractivity | 47.59350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
