Name
4-Acetocatechol
CAS
1197-09-7
HMDB ID
Synonyms
1-(3,4-Dihydroxyphenyl)-Ethanone
1-(3,4-Dihydroxyphenyl)ethanone
1-(3,4-Dihydroxyphenyl)ethanone, 9CI
3,4-Dihydroxyacetophenone
4-Acetocatechol
4-Acetopyrocatechol
4-Acetylpyrocatechol
Acetophenone-3',4'-dihydroxy
Acetopyrocatechol
Acetylpyrocatechol
Qingxintong
Molecular formula
C8H8O3
Average molecular weight
152.15
Monoisotopic mass of parent ion
152.0473
Verified Purity
>99.9%
Solubility
N/A
Spectra
Chromatogram
Find the volume
mg
g/mol
mM
Find the weight
mM
g/mol
mL
Find the concentration
g/mol
mL
mg
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3
Information
Version
5.0
Status
Predicted
HMDB Name
3',4'-Dihydroxyacetophenone
Structure
SMILES
CC(=O)C1=CC(O)=C(O)C=C1
Description
3',4'-Dihydroxyacetophenone is found in coffee and coffee products. 3',4'-Dihydroxyacetophenone is extracted from coffee residues. Potential component of FEMA 3662. 3',4'-Dihydroxyacetophenone is a mixture of dihydroxyacetophenone isomers is used in food flavourin
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
116 °C
Boiling Point
372.41 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
69430.0 mg/L @ 25 °C (est)
The Good Scents Company Information System
LogP
1.056 (est)
The Good Scents Company Information System
Biological Properties
Cellular Locations
Cytoplasm
Extracellular
Biospecimen Locations
N/A
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
None available
Abnormal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
None available
Spectra
Type
Description
View
Predicted GC-MS
splash10-0k9i-2900000000-69baaddbb3d690d8f6d4
Predicted GC-MS
splash10-00e9-4390000000-9341301a39bcb820f912
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-0udi-0900000000-39a8d86185e9fa2fa7f0
Predicted LC-MS/MS
splash10-0udi-0900000000-713d405158a1e7db939b
Predicted LC-MS/MS
splash10-0fbi-9500000000-f7364a806add71c7f049
Predicted LC-MS/MS
splash10-0udi-0900000000-d3834609c64722d23608
Predicted LC-MS/MS
splash10-0udi-0900000000-d0b9b325202c12a29b63
Predicted LC-MS/MS
splash10-0a4u-8900000000-c4b864eedaadb3d3e891
Predicted LC-MS/MS
splash10-0udi-0900000000-1750905022a298264c01
Predicted LC-MS/MS
splash10-0zmj-3900000000-855cde19e6da37b58297
Predicted LC-MS/MS
splash10-0006-9000000000-771f8558a3b6a27b2bcb
Predicted LC-MS/MS
splash10-0006-9500000000-1a8f882c4cfc3504cf1f
Predicted LC-MS/MS
splash10-0006-9200000000-2734e7ddf9afda9c8b99
Predicted LC-MS/MS
splash10-0006-9000000000-9fe84d535c3fe40e4b94
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available