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1-Acetoxy-2-Methylnaphthalene
CAS: 5697-02-9 | C13H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5697-02-9
Molecular Formula:
C13H12O2
Molecular Mass:
200.24 g/mol
Names and Synonyms:
1-Acetoxy-2-Methylnaphthalene
1-Naphthalenol, 2-methyl-, 1-acetate
1-Naphthol, 2-methyl-, acetate
1-Naphthalenol, 2-methyl-, acetate
1-Acetoxy-2-methylnaphthalene
2-Methyl-1-naphthyl acetate
2-Methyl-1-naphthol acetate
Identifiers:
SMILES:
CC(=O)Oc1c(C)ccc2ccccc12
InChI:
InChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3
Key Properties
Melting Point
81-82 °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 | 200.24 g/mol | CAS Common Chemistry |
| 200.237 g/mol | RDKit | |
| 200.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=2C=CC=CC2C=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVOAPRDRMLHUMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | 1-Acetoxy-2-methylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.073520000000001 | RDKit |
| Molar Refractivity | 59.99400000000003 | RDKit |
