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Molecule
Ethyl 1-Naphthylacetate
CAS: 2122-70-5 · C14H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2122-70-5
- Molecular Formula
- C14H14O2
- Molecular Mass
- 214.26 g/mol
Identifiers
CAS Registry Number
2122-70-5
SMILES
CCOC(=O)Cc1cccc2ccccc12
InChI Key
XIDPSKQLXKCVQN-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3
Names and Synonyms
- Ethyl 1-Naphthylacetate Synonym
- 1-Naphthaleneacetic acid, ethyl ester Synonym
- Naphthaleneacetic acid, ethyl ester Synonym
- Ethyl 1-naphthylacetate Synonym
- Ethyl 1-naphthaleneacetate Synonym
- NAA ethyl ester Synonym
- NSC 74497 Synonym
- (1-Naphthyl)acetic acid ethyl ester Synonym
- Ethyl 2-(naphthalen-1-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.26 g/mol | CAS Common Chemistry |
| 214.264 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIDPSKQLXKCVQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | Ethyl 1-naphthylacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.945400000000001 | RDKit |
| 2.9454 | RDKit | |
| Molar Refractivity | 64.28500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 214.099379688 g/mol | RDKit |
| Boiling Point | 177-179 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 214.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O2.
