4-(2,5-Dimethylphenyl)-4-oxobutanoic acid
Basic information
- CAS
5394-59-2- Standard SMILES
Cc1ccc(C)c(C(=O)CCC(=O)O)c1- InChIKey
XWTZKGVORJIFAF-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 4-(2,5-Dimethylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(2,5-dimethylphenyl)-4-oxobutanoic acid
- English name
- 4-(2,5-Dimethyl-phenyl)-4-oxo-butyric acid
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
4-(2,5-Dimethylphenyl)-4-oxobutanoic acidDTXSID70277444RefChem:510785DTXCID60228602633-047-65394-59-24-(2,5-Dimethyl-phenyl)-4-oxo-butyric acidMFCD000205374-(2,5-Dimethylphenyl)-4-oxobutyric acid4-(2,5-Xylyl)-4-oxobutanoic acidMLS0007565264-(2,5-dimethylphenyl)-4-oxobutanoic acid (DBA)
Show more names
β-(2,5-Dimethylbenzoyl)propionic acidγ-Oxo-2,5-dimethylbenzenebutanoic acid2,5-Dimethyl-γ-oxobenzenebutanoic acid2,5-Dimethyl-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 2,5-dimethyl-γ-oxo-
.beta.-(2,5-Dimethylbenzoyl)propionic acidPropionic acid,5-dimethylbenzoyl)-Benzenebutanoic acid,5-dimethyl-.gamma.-oxo-NSC2365beta-(2,5-Dimethylbenzoyl)propionic acidgamma-Oxo-2,5-dimethylbenzenebutanoic acidPropionic acid, 3-(2,5-dimethylbenzoyl)-(DBA)
Database identifiers
- CAS
5394-59-2- PubChem CID
- 220095
- DTXSID
DTXSID70277444- ChEMBL
CHEMBL1486908- EC Number
- 633-047-6
- Nikkaji
- J110.737B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 86 °C · 86 °C
- Boiling point
- 215 °C · 215 °C(Press: 1 Torr)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.54 · 4.54±0.17(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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