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Nordihydrocapsaicin
CAS: 28789-35-7 | C17H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28789-35-7
Molecular Formula:
C17H27NO3
Molecular Mass:
293.41 g/mol
Names and Synonyms:
Nordihydrocapsaicin
Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-
Octanamide, 7-methyl-N-vanillyl-
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide
Nordihydrocapsaicin
Norhydrocapsaicin
Identifiers:
SMILES:
COc1cc(CN=C(O)CCCCCC(C)C)ccc1O
InChI:
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
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 | 293.41 g/mol | CAS Common Chemistry |
| 293.407 g/mol | RDKit | |
| 293.199093724 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nordihydrocapsaicin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC1=CC=C(O)C(OC)=C1)CCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nordihydrocapsaicin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 4.463800000000004 | RDKit |
| Molar Refractivity | 86.34960000000005 | RDKit |
