3,4-Dihydroxybenzalacetone
Completing data — refresh the page later to see the latest
Basic information
- CAS
123694-03-1- Standard SMILES
CC(=O)/C=C/c1ccc(O)c(O)c1- InChIKey
YIFZKRGUGKLILR-NSCUHMNNSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.06299418
Overview
(3E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one has been reported in Peltigera dolichorhiza, Phellinus igniarius, and Inonotus obliquus with data available.
Names & identifiers
- Preferred name
- 3,4-Dihydroxybenzalacetone
- IUPAC
- (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one
- English name
- (E)-3,4-Dihydroxybenzylideneacetone, 97%
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
4-(3,4-Dihydroxyphenyl)but-3-en-2-oneRefChem:9106253,4-DihydroxybenzalacetoneOsmundacetone123694-03-1(E)-3,4-DIHYDROXYBENZYLIDENEACETONE37079-84-8(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one(E)-Osmundacetone(3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONEMFCD009166913-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-
Show more names
(E)-3,4-Dihydroxybenzylideneacetone,97%(E)-3,4-Dihydroxybenzylideneacetone, 97%(3E )-4-(3,4-Dihydroxyphenyl)-3-buten-2-one(3E)-4-(3,4-dihydroxyphenyl)-but-3-en-2-one
CHEMBL75390ZN-2orb1220734orb1684353SCHEMBL1881133SCHEMBL29364807DTXSID20703309(E)-3,4-ihydroxybenzylidenecetone
Database identifiers
- CAS
123694-03-1- PubChem CID
- 9942292
- DTXSID
DTXSID20703309- ChEMBL
CHEMBL75390- EC Number
- 681-217-3
- Nikkaji
- J1.529.561I、J2.202.027G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 173 · 173-175°C
- Boiling point
- 382.5 · 382.5±32.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, away from moisture and light
- form
- Solid
- pka
- 9.41 · 9.41±0.10(Predicted)
- color
- Light yellow to yellow
- CAS DataBase Reference
- 123694 · 123694-03-1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses(E)-Osmundacetone is the isomer of Osmundacetone. Osmundacetone significantly suppresses the phosphorylation of MAPKs, including JNK, ERK, and p38 kinases. Osmundacetone has a neuroprotective effect against oxidative stress[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…