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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
Names and Synonyms:
Ethyl 1-Naphthylacetate
1-Naphthaleneacetic acid, ethyl ester
Naphthaleneacetic acid, ethyl ester
Ethyl 1-naphthylacetate
Ethyl 1-naphthaleneacetate
NAA ethyl ester
NSC 74497
(1-Naphthyl)acetic acid ethyl ester
Ethyl 2-(naphthalen-1-yl)acetate
Identifiers:
SMILES:
CCOC(=O)Cc1cccc2ccccc12
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
Key Properties
Boiling Point
177-179 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
88.5 °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 | 214.26 g/mol | CAS Common Chemistry |
| 214.264 g/mol | RDKit | |
| 214.099379688 g/mol | RDKit | |
| Boiling Point | 177-179 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 64.28500000000004 | RDKit |
