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Molecule
1-Naphthaleneethanol
CAS: 773-99-9 · C12H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773-99-9
- Molecular Formula
- C12H12O
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
773-99-9
SMILES
OCCc1cccc2ccccc12
InChI Key
RXWNCMHRJCOWDK-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2
Names and Synonyms
- 1-Naphthaleneethanol Synonym
- 1-Naphthaleneethanol Synonym
- 2-(1-Naphthyl)ethanol Synonym
- 2-(α-Naphthyl)ethanol Synonym
- 1-(2-Hydroxyethyl)naphthalene Synonym
- NSC 28342 Synonym
- 2-Naphthalen-1-yl-ethanol Synonym
- 2-(Naphthalen-1-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.22699999999998 g/mol | RDKit | |
| 172.227 g/mol | RDKit | |
| Canonical SMILES | OCCC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RXWNCMHRJCOWDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 1-Naphthaleneethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3746 | RDKit |
| 2.36 | chempirical lib | |
| Molar Refractivity | 54.73780000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 172.088815004 g/mol | RDKit |
| Boiling Point | 125 °C @ 0.2 Torr | CAS Common Chemistry |
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 = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O.
