trans-Isoferulic acid
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trans-Isoferulic acid
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CAS No:
25522-33-2
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Formula:
C10H10O4
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Chemical Name:
trans-Isoferulic acid
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Synonyms:
2-Propenoic acid,3-(3-hydroxy-4-methoxyphenyl)-,(2E)-;Cinnamic acid,3-hydroxy-4-methoxy-,(E)-;2-Propenoic acid,3-(3-hydroxy-4-methoxyphenyl)-,(E)-;(2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid;trans-Isoferulic acid;trans-3-Hydroxy-4-methoxycinnamic acid
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CAS No:
Description
Solid
Solid
Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant.
Characteristics
66.8
1.5
1.316±0.06 g/cm3(Predicted)
230-232 °C @ Solvent: Chloroform
409.00to411.00°C.@760.00mmHg
7191 mg/L @ 25 °C (est)
2-8°C
Safety Information
3
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Drug Information
Isoferulic Acid has known human metabolites that include (2S,3S,4S,5R)-6-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
3-hydroxy-4-methoxycinnamic acid
Computed Properties
Molecular Weight:194.18
XLogP3:1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:194.05790880
Monoisotopic Mass:194.05790880
Topological Polar Surface Area:66.8
Heavy Atom Count:14
Complexity:224
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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