4-(3-Methylphenyl)-4-oxobutyric acid
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Basic information
- CAS
59618-44-9- Standard SMILES
Cc1cccc(C(=O)CCC(=O)O)c1- InChIKey
NZHPMZMVALJALH-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 4-(3-Methylphenyl)-4-oxobutyric acid
- IUPAC
- 4-(3-methylphenyl)-4-oxobutanoic acid
- English name
- 4-(3-METHYLPHENYL)-4-OXOBUTYRIC ACID
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
59618-44-94-(3-Methylphenyl)-4-oxobutyric acidDTXSID90374984RefChem:287705DTXCID403260144-(3-methylphenyl)-4-oxobutanoic acid4-Oxo-4-(m-tolyl)butanoic acidMFCD013200433-(m-toluoyl)propionic acidSCHEMBL49375414-Oxo-4-(m-tolyl)butanoicacidSCHEMBL28759425
Show more names
3-Methyl-γ-oxobenzenebutanoic acid3-Methyl-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3-methyl-γ-oxo-
SCHEMBL296981823-(5-methylbenzoyl)propionic acid4-(m-tolyl)-4-oxo-butanoic acid3-Methyl-gamma-oxobenzenebutanoic acidAKOS010909479Benzenebutanoic acid, 3-methyl-gamma-oxo-E80294F022980
Database identifiers
- CAS
59618-44-9- PubChem CID
- 2760002
- DTXSID
DTXSID90374984- EC Number
- 675-340-1
- Nikkaji
- J3.548.661E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 100 · 100-104°C
- Boiling point
- 379.1 · 379.1±25.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.56 · 4.56±0.17(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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