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Homoveratric Acid
Homoveratric Acid synonyms
3,4-Dimethoxyphenylacetic acid; Benzeneacetic acid, 3,4-dimethoxy-; Acetic acid, (3,4-dimethoxyphenyl)-; Homoveratric acid
Molecular Formula: C10 H12 O4
Natural Isotopic Abundance Mass: 196.19988
Mono-Isotopic Molecular Masses:
- C12N14: 196.0735588736
- C13N14: 206.1071072516
- C12N15: 196.0735588736
- C13N15: 206.1071072516
InChI String: InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
canonical and isomeric SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(3,4-dimethoxyphenyl)acetic acid
PUBCHEM iupac TRADITIONAL NAME
homoveratric acid
PUBCHEM iupac SYSTEMATIC NAME
2-(3,4-dimethoxyphenyl)ethanoic acid
PubChem Compound (CID): 7139
KEGG: Compound ID n/a
CAS Registry IDs: 93-40-3
PDB Chemical Component n/a
Miscellaneous Databases and IDs: Sigma-Aldrich 53650_FLUKA ChemBank ChemDiv3_014360 NMRShiftDB 20040369 ChemDB 5164160 NIST Chemistry WebBook 3655105971 MMCD cq_10616 MDL MFCD00004335
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: 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