(2E)-3-(3,4-dihydroxyphenyl)prop-2-enal
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Basic information
- CAS
141632-15-7- Standard SMILES
O=C/C=C/c1ccc(O)c(O)c1- InChIKey
AXMVYSVVTMKQSL-OWOJBTEDSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734411
Overview
3,4-dihydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of cinnamaldehydes and a member of catechols.
Names & identifiers
- Preferred name
- (2E)-3-(3,4-dihydroxyphenyl)prop-2-enal
- IUPAC
- (E)-3-(3,4-dihydroxyphenyl)prop-2-enal
- English name
- 3-(3,4-Dihydroxyphenyl)acrylaldehyde
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enal(2E)-3-(3,4-Dihydroxyphenyl)-2-propenalRefChem:396427872-858-1Caffeic aldehydetrans-caffeic aldehyde141632-15-7Caffeoyl Aldehyde3,4-DihydroxycinnamaldehydeCaffeyl aldehyde3-(3,4-dihydroxyphenyl)prop-2-enalCHEMBL17291
Show more names
Caffealdehyde
2-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-(E)-3-(3,4-dihydroxyphenyl)prop-2-enal2A5UNB3LNK3-(3,4-Dihydroxyphenyl)acrylaldehyde(E)-3-(3,4-Dihydroxyphenyl)acrylaldehyde68149-78-02-Propenal, 3-(3,4-dihydroxyphenyl)-2-Propenal, 3-(3,4-dihydroxyphenyl)-, (E)-
Database identifiers
- CAS
141632-15-7- PubChem CID
- 5281871
- DTXSID
DTXSID401032315- ChEMBL
CHEMBL17291- ChEBI
CHEBI:28323- UNII
- 2A5UNB3LNK
- EC Number
- 872-858-1
- Nikkaji
- J1.712.035B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Melting point
- 198 · 198-201 °C
- Boiling point
- 380 · 380.0±32.0 °C(Predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Predicted)
- pka
- 9.19 · 9.19±0.10(Predicted)
- FDA UNII
- 2 A5UNB3LNK · 2A5UNB3LNK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Usestrans-Caffeic Aldehyde is a metabolite produced by actinomycete Acrocarpospora punica.
Additional notes
DefinitionChEBI: 3,4-dihydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes.
Related reactions
1 records
Compound notes
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