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Hexyl Nicotinate
CAS: 23597-82-2 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23597-82-2
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
Hexyl Nicotinate
3-Pyridinecarboxylic acid, hexyl ester
Nicotinic acid, hexyl ester
Hexyl nicotinate
Nicotherm
Hexyl 3-pyridinecarboxylate
n-Hexyl nicotinate
Nicotinic acid n-hexyl ester
NSC 72758
Identifiers:
SMILES:
CCCCCCOC(=O)c1cccnc1
InChI:
InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
Key Properties
Boiling Point
147 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 207.27 g/mol | CAS Common Chemistry |
| 207.27300000000002 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0133 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCC)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVYGVBZGSFLJKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.8187000000000015 | RDKit |
| Molar Refractivity | 58.66150000000004 | RDKit |
