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A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules

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PubChem Substance (SID)
3713
PubChem Compound (CID)
444539
KEGG Compound ID
C00423
CAS Registry ID
140-10-3
Miscellaneous Databases and IDs
15669 - CHEBI
Natural Isotopic Abundance Mass
148.1586200000
Mono-Isotopic Molecular Masses
C12N14:   148.052429501
C13N14:   157.082623041
C12N15:   148.052429501
C13N15:   157.082623041
Synonyms

InCHi String

SMILES String

IUPAC Names

trans-Cinnamic acid

Render Molecule:
           
trans_cinnamic_acid image
Experimental Data
BMRB entry bmse000124     along with access to its Spectral Data
Assigned chemical shifts in STAR format

100 mM trans-Cinnamate - Sigma c80857
    Solvent D2O    Buffer sodium phosphate    Cytocide sodium azide    Reference DSS   -   pH 7.4,  temperature 298 K
    Data source: Madison Metabolomics Consortium  -   Qiu Cui,  Ian Lewis,  Francisca Jofre,  Mark E. Anderson,  John L. Markley.

1D 1H
  Show: 		2D [H,H]-TOCSY
  Show: 		1D 13C
  Show: 		1D DEPT90
  Show: 		1D DEPT135
  Show: 		2D [1H,13C]-HSQC
  Show:


Synonyms:
trans-Cinnamate; trans-Cinnamic acid
InCHi String:
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

Canonical SMILES:
C1=CC=C(C=C1)C=CC(=O)O

Isomeric SMILES:
C1=CC=C(C=C1)\C=C\C(=O)O


IUPAC:
(E)-3-phenylprop-2-enoic acid

IUPAC traditional: IUPAC cas: IUPAC openeye:
cinnamic acid

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.