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Molecule
3-(2-Hydroxyethoxy)Benzaldehyde
CAS: 60345-97-3 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60345-97-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
60345-97-3
SMILES
O=Cc1cccc(OCCO)c1
InChI Key
LIUCHRXQRHVSJI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7,10H,4-5H2
Names and Synonyms
- 3-(2-Hydroxyethoxy)Benzaldehyde Synonym
- Benzaldehyde, 3-(2-hydroxyethoxy)- Synonym
- 3-(2-Hydroxyethoxy)benzaldehyde Synonym
- m-(2-Hydroxyethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(OCCO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7,10H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LIUCHRXQRHVSJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(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
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
