3-(2,4-Dimethylbenzoyl)Propionic Acid
Basic information
- CAS
15880-03-2- Standard SMILES
Cc1ccc(C(=O)CCC(=O)O)c(C)c1- InChIKey
JYLUOTCHTVZCDL-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 3-(2,4-Dimethylbenzoyl)Propionic Acid
- IUPAC
- 4-(2,4-dimethylphenyl)-4-oxobutanoic acid
- English name
- 3-(2,4-DIMETHYLBENZOYL)PROPIONIC ACID
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
3-(2,4-Dimethylbenzoyl)propionic acidRefChem:490082107-043-54-(2,4-Dimethylphenyl)-4-oxobutanoic acid15880-03-24-(2,4-Dimethyl-phenyl)-4-oxo-butyric acidMFCD000205364-(2,4-Dimethyl-phenyl)-4-oxobutyric acid3-(2,4-Dimethylbenzoyl)-propionic acidNSC163163Benzenebutanoic acid,2,4-dimethyl-g-oxo-Oprea1_008185
Show more names
2,4-Dimethyl-γ-oxobenzenebutanoic acid2,4-Dimethyl-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 2,4-dimethyl-γ-oxo-
SCHEMBL3519350SCHEMBL31661658DTXSID70303878ALBB-035370SBB057504STK256887AKOS000100067FD67046
Database identifiers
- CAS
15880-03-2- PubChem CID
- 294533
- DTXSID
DTXSID70303878- EC Number
- 107-043-5
- Nikkaji
- J1.429.872J
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
- 110 · 110~113℃
- Boiling point
- 389.6 · 389.6±30.0 °C(Predicted)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- pka
- 4.58 · 4.58±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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