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1-Naphthyl Acetate
CAS: 830-81-9 | C12H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
830-81-9
Molecular Formula:
C12H10O2
Molecular Mass:
186.21 g/mol
Names and Synonyms:
1-Naphthyl Acetate
1-Naphthalenol, 1-acetate
1-Naphthol, acetate
1-Naphthalenol, acetate
α-Naphthyl acetate
1-Naphthyl acetate
1-Acetoxynaphthalene
α-Naphthol acetate
α-Acetoxynaphthalene
Acetic acid 1-naphthyl ester
NSC 9846
Naphthalen-1-yl acetate
1-Naphthalen-1-yl acetate
Identifiers:
SMILES:
CC(=O)Oc1cccc2ccccc12
InChI:
InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
Key Properties
Melting Point
44.5 °C
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGKONPUVOVVNSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | 1-Naphthyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7651000000000012 | RDKit |
| Molar Refractivity | 55.25700000000003 | RDKit |
