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Molecule
Icaridin
CAS: 119515-38-7 · C12H23NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119515-38-7
- Molecular Formula
- C12H23NO3
- Molecular Mass
- 229.32 g/mol
Identifiers
CAS Registry Number
119515-38-7
SMILES
CCC(C)OC(=O)N1CCCCC1CCO
InChI Key
QLHULAHOXSSASE-UHFFFAOYSA-N
InChI
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
Names and Synonyms
- Icaridin Synonym
- 1-Piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1-methylpropyl ester Synonym
- KBR 3023 Synonym
- 1-Methylpropyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate Synonym
- Bayrepel Synonym
- Icaridin Synonym
- Picaridin Synonym
- Autan Synonym
- Propidine Synonym
- Pikaridin Synonym
- Isobutyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate Synonym
- Autan Repel Synonym
- Natrapel Synonym
- Saltidin Synonym
- 2-(2-Hydroxyethyl)-1-piperidinecarboxylic acid 1-methylpropyl ester Synonym
- Cutter Advanced Synonym
- 1-(1-Methylpropoxycarbonyl)-2-(2-hydroxyethyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.32 g/mol | CAS Common Chemistry |
| 229.31999999999994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Icaridin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)CC)N1CCCCC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLHULAHOXSSASE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Icaridin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 2.1584000000000008 | RDKit |
| 2.1584 | RDKit | |
| Molar Refractivity | 62.28180000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 229.167793596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 229.32 g/mol. Edit any field — others recompute live.
