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Capsaicin
CAS: 404-86-4 | C18H27NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
404-86-4
Molecular Formula:
C18H27NO3
Molecular Mass:
305.42 g/mol
Names and Synonyms:
Capsaicin
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-
Capsaicin
6-Nonenamide, 8-methyl-N-vanillyl-, (E)-
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-
(6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
Capsaicine
(E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
Ratden PE 40
Zostrix
Capsin P 50
Mioton
trans-8-Methyl-N-vanillyl-6-nonenamide
Axsain
NSC 56353
Dolenon
N-(4-Oxy-3-methoxybenzyl)-8-methyl-6-nonenamide
Togarashi Orenji
E-Capsaicin
ALGRX 4975
Capzasin-HP
NGX 4010
Adlea
Ovocap
Qutenza
Ausanil
trans-Capsaicin
Chilli Orange
(E)-8-Methyl-N-vanillyl-6-nonenamide
Capsicin
Identifiers:
SMILES:
COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O
InChI:
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Key Properties
Boiling Point
210-220 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
65 °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 | 305.42 g/mol | CAS Common Chemistry |
| 305.418 g/mol | RDKit | |
| 305.199093724 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Capsaicin | CAS Common Chemistry |
| Boiling Point | 210-220 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC1=CC=C(O)C(OC)=C1)CCCCC=CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Capsaicin | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.629900000000005 | RDKit |
| Molar Refractivity | 90.87260000000005 | RDKit |
