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Butyl Nicotinate
CAS: 6938-06-3 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6938-06-3
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Butyl Nicotinate
3-Pyridinecarboxylic acid, butyl ester
Nicotinic acid, butyl ester
Ba 2674
Butyl nicotinate
Butyl 3-pyridinecarboxylate
n-Butyl nicotinate
Nicotinic acid n-butyl ester
NSC 27863
NSC 53506
Identifiers:
SMILES:
CCCCOC(=O)c1cccnc1
InChI:
InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3
Key Properties
Boiling Point
122-123 °C
CAS Common Chemistry
Density
1.06 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 | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0600 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122-123 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQULIMIQTCDUAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.0385 | RDKit |
| Molar Refractivity | 49.42750000000003 | RDKit |
