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Molecule
2-Acetylnaphthalene
CAS: 93-08-3 · C12H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-08-3
- Molecular Formula
- C12H10O
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
93-08-3
SMILES
CC(=O)c1ccc2ccccc2c1
InChI Key
XSAYZAUNJMRRIR-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
Names and Synonyms
- 2-Acetylnaphthalene Synonym
- Ethanone, 1-(2-naphthalenyl)- Synonym
- 2′-Acetonaphthone Synonym
- 1-(2-Naphthalenyl)ethanone Synonym
- β-Acetonaphthone Synonym
- Methyl β-naphthyl ketone Synonym
- β-Naphthyl methyl ketone Synonym
- Methyl 2-naphthyl ketone Synonym
- 2-Naphthyl methyl ketone Synonym
- β-Acetylnaphthalene Synonym
- 2-Acetylnaphthalene Synonym
- 1-(2-Naphthyl)ethanone Synonym
- NSC 7658 Synonym
- 1-(Naphthalen-2-yl)ethanone Synonym
- 1-(Naphthalen-3-yl)ethanone Synonym
- 2-Acetonaphthalene Synonym
- Oranger crystals Synonym
- 1-(Naphthalen-2-yl) ethan-1-one Synonym
- 1-(2-Naphthyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.21099999999998 g/mol | RDKit | |
| 170.211 g/mol | RDKit | |
| Boiling Point | 302 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSAYZAUNJMRRIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-Acetylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0424000000000015 | RDKit |
| 3.0424 | RDKit | |
| Molar Refractivity | 53.95250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 170.07316494 g/mol | RDKit |
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 = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O.
