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Molecule
2-(2-Hydroxyethoxy)Benzaldehyde
CAS: 22042-72-4 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22042-72-4
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
22042-72-4
SMILES
O=Cc1ccccc1OCCO
InChI Key
WGHPWLUYIPUQOJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2
Names and Synonyms
- 2-(2-Hydroxyethoxy)Benzaldehyde Systematic Name
- Benzaldehyde, 2-(2-hydroxyethoxy)- Synonym
- Benzaldehyde, o-(2-hydroxyethoxy)- Synonym
- 2-(2-Hydroxyethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17599999999996 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=CC1OCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WGHPWLUYIPUQOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 2-(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 | 0.8701999999999999 | 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
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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.
