Back to Search
Molecule
1-Acetylnaphthalene
CAS: 941-98-0 · C12H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 941-98-0
- Molecular Formula
- C12H10O
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
941-98-0
SMILES
CC(=O)c1cccc2ccccc12
InChI Key
QQLIGMASAVJVON-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3
Names and Synonyms
- 1-Acetylnaphthalene Systematic Name
- Ethanone, 1-(1-naphthalenyl)- Synonym
- NSC 7659 Synonym
- 1-(Naphthalen-4-yl)ethanone Synonym
- 1-(Naphthalen-1-yl)ethan-1-one Synonym
- 1′-Acetonaphthone Synonym
- 1-(1-Naphthalenyl)ethanone Synonym
- α-Acetonaphthone Synonym
- Methyl 1-naphthyl ketone Synonym
- 1-Acetonaphthone Synonym
- Methyl α-naphthyl ketone Synonym
- 1-Acetonaphthalene Synonym
- 1-Acetylnaphthalene Synonym
- 1-Naphthyl methyl ketone Synonym
- α-Acetylnaphthalene Synonym
- α-Naphthyl methyl ketone Synonym
- 1-(1-Naphthyl)ethanone 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 | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1251 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 297 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQLIGMASAVJVON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | 1-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 | 53.95250000000003 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
Convert
Quick conversion
MW = 170.21 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O.
