Identification

PhytoHub ID
PHUB000586
Name
Cinnamic acid
Synonyms
  • 3-Prenylacrylic acid
CAS Number
Not Available
Average Mass
148.1586
Monoisotopic Mass
148.0524295
Chemical Formula
C9H8O2
IUPAC Name
cinnamic acid
InChI Key
WBYWAXJHAXSJNI-VOTSOKGWSA-N
InChI Identifier
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
SMILES
OC(=O)\C=C\C1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.18e-01 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
2.38
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
43.0599
Polarizability
15.428464888087149
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.509231934706283
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

Record IDSourceDescriptionView
JP010374MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000401MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000402MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000403MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000404MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000405MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KZ000090MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010191MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100060MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100513MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS010501ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS044701ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS044704ReSpectN/A Spectrum - 40, [M+H]+View Spectra

Metabolism

No metabolism information available

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