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Molecule
Piroctone Olamine
CAS: 68890-66-4 · C16H30N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68890-66-4
- Molecular Formula
- C16H30N2O3
- Molecular Mass
- 298.43 g/mol
Identifiers
CAS Registry Number
68890-66-4
SMILES
Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO
InChI Key
BTSZTGGZJQFALU-UHFFFAOYSA-N
InChI
InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
Names and Synonyms
- Piroctone Olamine Common Name
- 2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-, compd. with 2-aminoethanol (1:1) Synonym
- Ethanol, 2-amino-, compd. with 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone (1:1) Synonym
- Piroctone olamine Synonym
- Octopirox Synonym
- 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone monoethanolamine salt Synonym
- Piroctone ethanolamine salt Synonym
- Octopyrox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.43 g/mol | CAS Common Chemistry |
| 298.4270000000001 g/mol | RDKit | |
| 298.427 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piroctone_olamine | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C=C(N1O)CC(C)CC(C)(C)C)C.OCCN | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTSZTGGZJQFALU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piroctone olamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.48 Ų | RDKit |
| 95.55 Ų | chempirical lib | |
| LogP | 1.9462199999999998 | RDKit |
| 1.9462 | RDKit | |
| Molar Refractivity | 85.70370000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 298.22564281999996 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
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 = 298.43 g/mol. Edit any field — others recompute live.
