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Molecule
Dihydrocapsaicin
CAS: 19408-84-5 · C18H29NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19408-84-5
- Molecular Formula
- C18H29NO3
- Molecular Mass
- 307.43 g/mol
Identifiers
CAS Registry Number
19408-84-5
SMILES
COc1cc(CN=C(O)CCCCCCC(C)C)ccc1O
InChI Key
XJQPQKLURWNAAH-UHFFFAOYSA-N
InChI
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Names and Synonyms
- Dihydrocapsaicin Common Name
- Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl- Synonym
- Nonanamide, 8-methyl-N-vanillyl- Synonym
- N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide Synonym
- Dihydrocapsaicin Synonym
- 6,7-Dihydrocapsaicin Synonym
- Capsaicin, dihydro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.43 g/mol | CAS Common Chemistry |
| 307.43399999999997 g/mol | RDKit | |
| 307.434 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrocapsaicin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC1=CC=C(O)C(OC)=C1)CCCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.6-65.8 °C | CAS Common Chemistry |
| Name | Dihydrocapsaicin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 4.853900000000006 | RDKit |
| 4.8539 | RDKit | |
| 4.42 | chempirical lib | |
| Molar Refractivity | 90.96660000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 307.214743788 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 |
|---|
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 = 307.43 g/mol. Edit any field — others recompute live.
