Back to Search
Molecule
Α-Naphthyl Butyrate
CAS: 3121-70-8 · C14H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3121-70-8
- Molecular Formula
- C14H14O2
- Molecular Mass
- 214.26 g/mol
Identifiers
CAS Registry Number
3121-70-8
SMILES
CCCC(=O)Oc1cccc2ccccc12
InChI Key
XIVJNRXPRQKFRZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3
Names and Synonyms
- Α-Naphthyl Butyrate Synonym
- Butanoic acid, 1-naphthalenyl ester Synonym
- Butyric acid, 1-naphthyl ester Synonym
- 1-Naphthol, butyrate Synonym
- α-Naphthyl n-butyrate Synonym
- α-Naphthyl butyrate Synonym
- 1-Naphthyl butyrate Synonym
- Butanoic acid 1-naphthyl ester Synonym
- NSC 97269 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.26 g/mol | CAS Common Chemistry |
| 214.26399999999998 g/mol | RDKit | |
| 214.264 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC=2C=CC=CC12)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIVJNRXPRQKFRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.5-96.5 °C | CAS Common Chemistry |
| Name | α-Naphthyl butyrate | 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 | 3.545300000000002 | RDKit |
| 3.5453 | RDKit | |
| Molar Refractivity | 64.49100000000004 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 | 182 °C @ 15-18 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 214.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O2.
