Phenylpropanoids
Methyl Caffeate
咖啡酸甲酯
PHY-NP-14628 · Natural product research catalog
| Catalog number | PHY-NP-14628 |
|---|---|
| CAS number | 3843-74-1 |
| Molecular formula | C10H10O4 |
| Molecular weight | 194.186 g/mol |
| Chemical class | Phenylpropanoids |
| Main reported source | Actaea racemosa |
| Purity / assay | Confirmed in quotation and batch COA |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
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Product information
Methyl Caffeate is listed in the Phenylpropanoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| SMILES | COC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| InChIKey | OCNYGKNIVPVPPX-HWKANZROSA-N |
| Subclass / scaffold | Cinnamic acids and derivatives |
| PubChem CID | 689075 |
Computed properties & structure classification
| Exact mass (Da) | 194.0579 | Predicted LogP | 1.284 |
|---|---|---|---|
| Predicted TPSA (Ų) | 66.76 | H-bond donors | 2 |
| H-bond acceptors | 4 | Rotatable bonds | 2 |
| Ring count | 1 | Aromatic rings | 1 |
| Fraction Csp³ | 0.1 | Synthetic accessibility score | 2.06 |
| QED score | 0.423 | Lipinski rule violations | 0 |
| NPClassifier pathway | Shikimates and Phenylpropanoids | NPClassifier superclass | Phenylpropanoids (C6-C3) |
| NPClassifier class | Cinnamic acids and derivatives | Parent SMILES | COC(=O)/C=C/c1ccc(O)c(O)c1 |
| Parent formula | C10H10O4 | Parent molecular weight | 194.186 |
| Specified stereocenters | 0 | Unspecified stereocenters | 0 |
Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.
Reported natural occurrence
| Main reported source | Actaea racemosa |
|---|---|
| LOTUS / Wikidata species | Actaea racemosa(黑升麻)[5]；Perilla frutescens(紫苏)[3]；Balanophora japonica(日本蛇菰)[2]；Hibiscus taiwanensis(台湾芙蓉)[2]；Lespedeza bicolor(二色胡枝子)[2]；Phellodendron amurense(黄檗)[2]；Phellodendron chinense(川黄檗)[2]；Phellodendron chinense var. glabriusculum(秃叶黄檗)[2]；Salvia divinorum(墨西哥鼠尾草)[2]；Agastache rugosa(藿香)[1]；Ageratina adenophora(紫茎泽兰)[1]；Alangium platanifolium(瓜木)[1]；Angelica japonica(日本当归)[1]；Arnebia tschimganica(天山软紫草)[1]；Artemisia aethiopica[1]；… |
| Source families | Asteraceae[21]；Lamiaceae[10]；Rutaceae[4]；Balanophoraceae[3]；Apiaceae[3]；Solanaceae[2] |
| LOTUS species records | 70 |
| LOTUS reference records | 71 |
| COCONUT occurrence records | Aconitum leucostomum；Actaea dahurica；Actaea heracleifolia；Actaea racemosa；Actaea simplex；Adenia globosa；Aframomum melegueta；Agastache rugosa；Ageratina adenophora；Aglaia grandis；Alangium platanifolium；Anaphalis araneosa；Anarsia lineatella；Angelica dahurica；Angelica japonica；Aplysia dactylomela；Apollonias barbujana；Aquilegia ecalcarata；Arnebia tschimganica；Artemisia Apiacea；Artemisia aethiopica；Artemisia annua L.；Artemisia apiacea；Artemisia assoana；Artemisia biennis；Artemisia hanseniana；Artemisia hispanica；Artemisia kurramensis；Artemisia santolinifolia；Artemisia stechmanniana；… |
| COCONUT organism records | 189 |
| COCONUT identifier | CNP0274791.1 |
| Source reference DOI(s) | 10.1021/ACS.JNATPROD.9B00697.S001 |
Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific document pending; not available in this preview |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
