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Molecule
Β-Naphthyl Laurate
CAS: 6343-73-3 · C22H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6343-73-3
- Molecular Formula
- C22H30O2
- Molecular Mass
- 326.48 g/mol
Identifiers
CAS Registry Number
6343-73-3
SMILES
CCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1
InChI Key
CIGGUBXZFFSTTA-UHFFFAOYSA-N
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
Names and Synonyms
- Β-Naphthyl Laurate Common Name
- Dodecanoic acid, 2-naphthalenyl ester Synonym
- Lauric acid, 2-naphthyl ester Synonym
- 2-Naphthol, laurate Synonym
- β-Naphthyl laurate Synonym
- 2-Naphthyl dodecanoate Synonym
- 2-Naphthyl laurate Synonym
- NSC 49742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.48 g/mol | CAS Common Chemistry |
| 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 |
| 6.6661 | RDKit | |
| Molar Refractivity | 101.42700000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 326.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 326.48 g/mol. Edit any field — others recompute live.
