4-Butanoylresorcinol
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Basic information
- CAS
4390-92-5- Standard SMILES
CCCC(=O)c1ccc(O)cc1O- InChIKey
IWADIQGGJLCBRK-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
1-(2,4-Dihydroxyphenyl)-1-butanone is an aromatic ketone.
Names & identifiers
- Preferred name
- 4-Butanoylresorcinol
- IUPAC
- 1-(2,4-dihydroxyphenyl)butan-1-one
- English name
- 2',4'-dihydroxybutyrophenone
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
1-(2,4-dihydroxyphenyl)butan-1-one4390-92-52',4'-Dihydroxybutyrophenone1-(2,4-dihydroxyphenyl)-1-butanone4-Butanoylresorcinol1-Butanone, 1-(2,4-dihydroxyphenyl)-KN887B5Y9HNSC-43564DTXSID801959834-PROPIONYL-1,3-BENZENEDIOLNSC 43564BUTYROPHENONE, 2',4'-DIHYDROXY-
Show more names
1-(2,4-Dihydroxyphenyl)2'，4'-dihydroxybenzenebutylone
RefChem:98229DTXCID20118474MFCD01098941MLS0007365831-(2,4-Dihydroxy-phenyl)-butan-1-one1-Butanone,1-(2,4-dihydroxyphenyl)-Resobutyrophenone4-Butyrylresorcinol
Database identifiers
- CAS
4390-92-5- PubChem CID
- 78103
- DTXSID
DTXSID80195983- ChEMBL
CHEMBL1727046- ChEBI
CHEBI:173857- UNII
- KN887B5Y9H
- EC Number
- 224-508-9
- Nikkaji
- J205.768I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Experimental & physicochemical properties
Melting Point73 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 73 °C · 73 °C
- Boiling point
- 338.5 · 338.5±12.0 °C(Predicted)
- Density
- 1.194 · 1.194±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 7.72 · 7.72±0.35(Predicted)
- color
- white powder
- InChI
- InChI=1S/C10H12O3/c1-2-3-9(12)8-5-4-7(11)6-10(8)13/h4-6,11,13H,2-3H2,1H3
- InChIKey
- IWADIQGGJLCBRK-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(O)C=C1O)(=O)CCC
- FDA UNII
- 887 B5Y9H · KN887B5Y9H
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 1-(2,4-Dihydroxyphenyl)-1-butanone is an aromatic ketone.
Related reactions
3 records
Compound notes
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