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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
Names and Synonyms:
1-Acetylnaphthalene
Ethanone, 1-(1-naphthalenyl)-
NSC 7659
1-(Naphthalen-4-yl)ethanone
1-(Naphthalen-1-yl)ethan-1-one
1′-Acetonaphthone
1-(1-Naphthalenyl)ethanone
α-Acetonaphthone
Methyl 1-naphthyl ketone
1-Acetonaphthone
Methyl α-naphthyl ketone
1-Acetonaphthalene
1-Acetylnaphthalene
1-Naphthyl methyl ketone
α-Acetylnaphthalene
α-Naphthyl methyl ketone
1-(1-Naphthyl)ethanone
Identifiers:
SMILES:
CC(=O)c1cccc2ccccc12
InChI:
InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3
Key Properties
Boiling Point
297 °C
CAS Common Chemistry
Melting Point
34 °C
CAS Common Chemistry
Density
1.13 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.21099999999998 g/mol | RDKit | |
| 170.07316494 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1251 g/cm3 @ Temp: 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 |
| Molar Refractivity | 53.95250000000003 | RDKit |
