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Molecule
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
Identifiers
CAS Registry Number
404-86-4
SMILES
COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O
InChI Key
YKPUWZUDDOIDPM-SOFGYWHQSA-N
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+
Names and Synonyms
- Capsaicin Common Name
- 6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)- Synonym
- Capsaicin Synonym
- 6-Nonenamide, 8-methyl-N-vanillyl-, (E)- Synonym
- 6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)- Synonym
- (6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide Synonym
- Capsaicine Synonym
- (E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide Synonym
- Ratden PE 40 Synonym
- Zostrix Synonym
- Capsin P 50 Synonym
- Mioton Synonym
- trans-8-Methyl-N-vanillyl-6-nonenamide Synonym
- Axsain Synonym
- NSC 56353 Synonym
- Dolenon Synonym
- N-(4-Oxy-3-methoxybenzyl)-8-methyl-6-nonenamide Synonym
- Togarashi Orenji Synonym
- E-Capsaicin Synonym
- ALGRX 4975 Synonym
- Capzasin-HP Synonym
- NGX 4010 Synonym
- Adlea Synonym
- Ovocap Synonym
- Qutenza Synonym
- Ausanil Synonym
- trans-Capsaicin Synonym
- Chilli Orange Synonym
- (E)-8-Methyl-N-vanillyl-6-nonenamide Synonym
- Capsicin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.42 g/mol | CAS Common Chemistry |
| 305.418 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Capsaicin | 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 |
| 4.6299 | RDKit | |
| Molar Refractivity | 90.87260000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 305.199093724 g/mol | RDKit |
| Boiling Point | 210-220 °C @ 0.01 Torr | CAS Common Chemistry |
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 = 305.42 g/mol. Edit any field — others recompute live.
