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Molecule
Hydroxy-Alpha-Sanshool
CAS: 83883-10-7 · C16H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83883-10-7
- Molecular Formula
- C16H25NO2
- Molecular Mass
- 263.38 g/mol
Identifiers
CAS Registry Number
83883-10-7
SMILES
C/C=C/C=C/C=CCC/C=C/C(O)=NCC(C)(C)O
InChI Key
LHFKHAVGGJJQFF-UEOYEZOQSA-N
InChI
InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
Names and Synonyms
- Hydroxy-Alpha-Sanshool Synonym
- 2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-, (2E,6Z,8E,10E)- Synonym
- 2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-, (E,E,Z,E)- Synonym
- (2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)-2,6,8,10-dodecatetraenamide Synonym
- Hydroxy-α-sanshool Synonym
- 2E,6Z,8E,10E-Dodecatetraenoic acid N-(2-hydroxy-2-methylpropyl)amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.38 g/mol | CAS Common Chemistry |
| 263.381 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxy-alpha-sanshool | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CCCC=CC=CC=CC)NCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=LHFKHAVGGJJQFF-UEOYEZOQSA-N | CAS Common Chemistry |
| Name | Hydroxy-α-sanshool | CAS Common Chemistry |
| Hydroxy-alpha-sanshool | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 3.738700000000002 | RDKit |
| 3.7387 | RDKit | |
| 3.82 | chempirical lib | |
| Molar Refractivity | 82.69660000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 263.18852904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 263.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25NO2.
