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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Methyl 4-coumarate
Methyl_4_coumarate synonyms
Methyl 4-hydroxycinnamate; p-Hydroxycinnamic acid methyl ester; 4-Coumaric acid methyl ester; Methyl p-hydroxycinnamate; Methyl p-coumarate; 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester (9CI); Cinnamic acid, p-hydroxy-, methyl ester (8CI); 4-Hydroxycinnamic acid methyl ester
Graphical representations:
View large 3D structure
Molecular Formula: C10H10O3
Natural Isotopic Abundance Mass: 178.1846
Mono-Isotopic Molecular Masses:
- C12N14: 178.0629941873
- C13N14: 188.0965425653
- C12N15: 178.0629941873
- C13N15: 188.0965425653
InChI string: InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
PubChem Compound (CID): 92203CAS Registry number: 3943-97-3
ChemIDplus: 003943973
EINECS: 223-531-1
ZINC: ZINC00153731
ChemDB: 5758474
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)