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Molecule
4-Ethoxybenzyl Alcohol
CAS: 6214-44-4 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6214-44-4
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
6214-44-4
SMILES
CCOc1ccc(CO)cc1
InChI Key
UKFLLQIRBABMKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3
Names and Synonyms
- 4-Ethoxybenzyl Alcohol Synonym
- Benzenemethanol, 4-ethoxy- Synonym
- Benzyl alcohol, p-ethoxy- Synonym
- 4-Ethoxybenzenemethanol Synonym
- p-Ethoxybenzyl alcohol Synonym
- 4-Ethoxybenzyl alcohol Synonym
- NSC 406713 Synonym
- (4-Ethoxyphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Boiling Point | 134-135 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKFLLQIRBABMKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 4-Ethoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.5776 | RDKit |
| Molar Refractivity | 43.53380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
