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Molecule
Hexyl Nicotinate
CAS: 23597-82-2 · C12H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23597-82-2
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
23597-82-2
SMILES
CCCCCCOC(=O)c1cccnc1
InChI Key
RVYGVBZGSFLJKH-UHFFFAOYSA-N
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
Names and Synonyms
- Hexyl Nicotinate Synonym
- 3-Pyridinecarboxylic acid, hexyl ester Synonym
- Nicotinic acid, hexyl ester Synonym
- Hexyl nicotinate Synonym
- Nicotherm Synonym
- Hexyl 3-pyridinecarboxylate Synonym
- n-Hexyl nicotinate Synonym
- Nicotinic acid n-hexyl ester Synonym
- NSC 72758 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.27300000000002 g/mol | RDKit | |
| 207.273 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0133 g/cm3 @ 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 2.8187000000000015 | RDKit |
| 2.8187 | RDKit | |
| Molar Refractivity | 58.66150000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 207.125928784 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 = 207.27 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
