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Dl-Nicotine
CAS: 22083-74-5 | C10H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22083-74-5
Molecular Formula:
C10H14N2
Molecular Mass:
162.24 g/mol
Names and Synonyms:
Dl-Nicotine
Pyridine, 3-(1-methyl-2-pyrrolidinyl)-
Nicotine, (±)-
Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (±)-
3-(1-Methyl-2-pyrrolidinyl)pyridine
(±)-Nicotine
DL-Nicotine
(R,S)-Nicotine
1-Methyl-2-(3-pyridyl)pyrrolidine
Identifiers:
SMILES:
CN1CCCC1c1cccnc1
InChI:
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
Key Properties
Boiling Point
247 °C
CAS Common Chemistry
Melting Point
-79 °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 | 162.24 g/mol | CAS Common Chemistry |
| 162.236 g/mol | RDKit | |
| 162.115698448 g/mol | RDKit | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C2N(C)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | DL-Nicotine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| LogP | 1.8483 | RDKit |
| Molar Refractivity | 48.842000000000034 | RDKit |
