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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
Names and Synonyms:
Α-Naphthyl Butyrate
Butanoic acid, 1-naphthalenyl ester
Butyric acid, 1-naphthyl ester
1-Naphthol, butyrate
α-Naphthyl n-butyrate
α-Naphthyl butyrate
1-Naphthyl butyrate
Butanoic acid 1-naphthyl ester
NSC 97269
Identifiers:
SMILES:
CCCC(=O)Oc1cccc2ccccc12
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
Key Properties
Boiling Point
182 °C @ Press: 15-18 Torr
CAS Common Chemistry
Melting Point
95.5-96.5 °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 |
| 214.26399999999998 g/mol | RDKit | |
| 214.099379688 g/mol | RDKit | |
| Boiling Point | 182 °C @ Press: 15-18 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 64.49100000000004 | RDKit |
