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Ethyl 1-Naphthalenecarboxylate
CAS: 3007-97-4 | C13H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3007-97-4
Molecular Formula:
C13H12O2
Molecular Mass:
200.24 g/mol
Names and Synonyms:
Ethyl 1-Naphthalenecarboxylate
1-Naphthalenecarboxylic acid, ethyl ester
1-Naphthoic acid, ethyl ester
Ethyl 1-naphthalenecarboxylate
Ethyl 1-naphthoate
Ethyl α-naphthoate
NSC 409986
Identifiers:
SMILES:
CCOC(=O)c1cccc2ccccc12
InChI:
InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
Key Properties
Boiling Point
310 °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 | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCTLDQQOHIEUCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-naphthalenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0165000000000015 | RDKit |
| Molar Refractivity | 59.90450000000003 | RDKit |
