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Molecule
4-(2-Hydroxyethoxy)Benzaldehyde
CAS: 22042-73-5 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22042-73-5
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
22042-73-5
SMILES
O=Cc1ccc(OCCO)cc1
InChI Key
VCDGTEZSUNFOKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
Names and Synonyms
- 4-(2-Hydroxyethoxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(2-hydroxyethoxy)- Synonym
- Benzaldehyde, p-(2-hydroxyethoxy)- Synonym
- 4-(2-Hydroxyethoxy)benzaldehyde Synonym
- 2-(p-Formylphenoxy)ethanol Synonym
- p-Hydroxyethoxybenzaldehyde Synonym
- p-(2-Hydroxyethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCCO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VCDGTEZSUNFOKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Hydroxyethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.8702000000000001 | RDKit |
| 0.8702 | RDKit | |
| Molar Refractivity | 44.41030000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
