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Molecule
1-Naphthyl Acetate
CAS: 830-81-9 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 830-81-9
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
830-81-9
SMILES
CC(=O)Oc1cccc2ccccc12
InChI Key
VGKONPUVOVVNSU-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
Names and Synonyms
- 1-Naphthyl Acetate Synonym
- 1-Naphthalenol, 1-acetate Synonym
- 1-Naphthol, acetate Synonym
- 1-Naphthalenol, acetate Synonym
- α-Naphthyl acetate Synonym
- 1-Naphthyl acetate Synonym
- 1-Acetoxynaphthalene Synonym
- α-Naphthol acetate Synonym
- α-Acetoxynaphthalene Synonym
- Acetic acid 1-naphthyl ester Synonym
- NSC 9846 Synonym
- Naphthalen-1-yl acetate Synonym
- 1-Naphthalen-1-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=CC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGKONPUVOVVNSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | 1-Naphthyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7651000000000012 | RDKit |
| 2.7651 | RDKit | |
| Molar Refractivity | 55.25700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 186.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O2.
