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Β-Naphthyl Laurate
CAS: 6343-73-3 | C22H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6343-73-3
Molecular Formula:
C22H30O2
Molecular Mass:
326.48 g/mol
Names and Synonyms:
Β-Naphthyl Laurate
Dodecanoic acid, 2-naphthalenyl ester
Lauric acid, 2-naphthyl ester
2-Naphthol, laurate
β-Naphthyl laurate
2-Naphthyl dodecanoate
2-Naphthyl laurate
NSC 49742
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1
InChI:
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-15-22(23)24-21-17-16-19-13-11-12-14-20(19)18-21/h11-14,16-18H,2-10,15H2,1H3
Key Properties
Melting Point
58-60 °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 | 326.48 g/mol | CAS Common Chemistry |
| 326.2245802 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=2C=CC=CC2C1)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-15-22(23)24-21-17-16-19-13-11-12-14-20(19)18-21/h11-14,16-18H,2-10,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIGGUBXZFFSTTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | β-Naphthyl laurate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.666100000000006 | RDKit |
| Molar Refractivity | 101.42700000000008 | RDKit |
