Back to Search
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
Names and Synonyms:
Dihydrocapsaicin
Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
Nonanamide, 8-methyl-N-vanillyl-
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
Dihydrocapsaicin
6,7-Dihydrocapsaicin
Capsaicin, dihydro-
Identifiers:
SMILES:
COc1cc(CN=C(O)CCCCCCC(C)C)ccc1O
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)
Key Properties
Melting Point
65.6-65.8 °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 | 307.43 g/mol | CAS Common Chemistry |
| 307.43399999999997 g/mol | RDKit | |
| 307.214743788 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 |
| Molar Refractivity | 90.96660000000006 | RDKit |
