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Molecule
Ethyl 1-Naphthalenecarboxylate
CAS: 3007-97-4 · C13H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3007-97-4
- Molecular Formula
- C13H12O2
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
3007-97-4
SMILES
CCOC(=O)c1cccc2ccccc12
InChI Key
XCTLDQQOHIEUCJ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 1-Naphthalenecarboxylate Synonym
- 1-Naphthalenecarboxylic acid, ethyl ester Synonym
- 1-Naphthoic acid, ethyl ester Synonym
- Ethyl 1-naphthalenecarboxylate Synonym
- Ethyl 1-naphthoate Synonym
- Ethyl α-naphthoate Synonym
- NSC 409986 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.237 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 |
| 3.0165 | RDKit | |
| Molar Refractivity | 59.90450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 200.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 200.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O2.
