Basic information
- CAS
67239-25-2- Standard SMILES
CC(C)CC(=O)c1ccc(O)c(O)c1- InChIKey
HREXKWZQGPMOCU-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 1-(3,4-dihydroxyphenyl)-3-methyl-1-Butanone
- IUPAC
- 1-(3,4-dihydroxyphenyl)-3-methylbutan-1-one
- English name
- 1-Isovaleryl-3,4-dihydroxybenzene
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
1-(3,4-DIHYDROXYPHENYL)-3-METHYL-1-BUTANONERefChem:422838112-033-967239-25-2ISOVALEROPHENONE, 3',4'-DIHYDROXY-1-Isovaleryl-3,4-dihydroxybenzene3',4'-Dihydroxyisovalerophenone1-(3,4-dihydroxyphenyl)-3-methylbutan-1-oneBRN 3255844NSC63846NCIOpen2_0000133-08-00-02218 (Beilstein Handbook Reference)
Show more names
1-Butanone, 1-(3,4-dihydroxyphenyl)-3-methyl-
Isovalerophenone,4'-dihydroxy-SCHEMBL16808918DTXSID20217572NSC 63846NSC-638461-Butanone,4-dihydroxyphenyl)-3-methyl-DB-290641
Database identifiers
- CAS
67239-25-2- PubChem CID
- 49720
- DTXSID
DTXSID20217572- EC Number
- 112-033-9
- Nikkaji
- J94.655I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Density
- 1.158 · 1.158
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, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers2 total
FCH Group[email protected]
Alfa Chemistry[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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