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Molecule
3-Hydroxybenzeneethanol
CAS: 13398-94-2 · C8H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13398-94-2
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
13398-94-2
SMILES
OCCc1cccc(O)c1
InChI Key
AMQIPHZFLIDOCB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
Names and Synonyms
- 3-Hydroxybenzeneethanol Synonym
- Benzeneethanol, 3-hydroxy- Synonym
- Phenethyl alcohol, m-hydroxy- Synonym
- 3-Hydroxybenzeneethanol Synonym
- m-Hydroxyphenethyl alcohol Synonym
- m-Tyrosol Synonym
- 2-(m-Hydroxyphenyl)ethanol Synonym
- 3-(β-Hydroxyethyl)phenol Synonym
- 2-(3-Hydroxyphenyl)ethanol Synonym
- 1,3-Tyrosol Synonym
- 2-(3-Hydroxyphenyl)ethyl alcohol Synonym
- 3-Hydroxyphenethyl alcohol Synonym
- NSC 101846 Synonym
- 3-(2-Hydroxyethyl)phenol Synonym
- m-Hydroxyphenylethyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.16599999999997 g/mol | RDKit | |
| 138.166 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AMQIPHZFLIDOCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxybenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.9269999999999998 | RDKit |
| 0.927 | RDKit | |
| Molar Refractivity | 38.896600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
| Boiling Point | 168-173 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
