Basic information
- CAS
833-85-2- Standard SMILES
Cc1ccc(C(=O)CCCC(=O)O)cc1- InChIKey
MCWLCBLXRSXGTF-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 4-p-Toluoylbutyric acid
- IUPAC
- 5-(4-methylphenyl)-5-oxopentanoic acid
- English name
- 4-p-toluoylbutyricacid
- Molecular formula
- C12H14O3
- Molecular weight
- 206.23776
Names & synonyms
833-85-24-p-Toluoylbutyric acidEINECS 212-632-64-methyl-delta-oxobenzenepentanoic acidDTXSID90232257RefChem:526220DTXCID90154748212-632-65-(4-Methylphenyl)-5-oxopentanoic acid5-(4-Methylphenyl)-5-oxovaleric acid5-Oxo-5-(p-tolyl)pentanoic acid5-Oxo-5-p-tolyl-pentanoic acid
Show more names
δ-Oxo-4-methylbenzenevaleric acid4-Methyl-δ-oxobenzenepentanoic acid4-Methyl-δ-oxobenzenepentanoic acid5-keto-5-(4-methylphenyl)valeric acidBenzenepentanoic acid, 4-methyl-δ-oxo-5-(4-Methylphenyl)-5-oxypentanoic acid5-(4-methylphenyl)-5-oxopentanoic acid - [AC80686]
4-p-toluoylbutyricacidMFCD00458564Benzenepentanoic acid,4-methyl-d-oxo-Ezetimibe Impurity 177DA8HTW3SB74-(p-Toluoyl)butyric acidButyric acid, 4-p-toluoyl-SCHEMBL2743310
Database identifiers
- CAS
833-85-2- PubChem CID
- 70032
- DTXSID
DTXSID90232257- UNII
- DA8HTW3SB7
- EC Number
- 212-632-6
- Nikkaji
- J195.103C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 148 · 148-149 °C
- Boiling point
- 399.5 · 399.5±25.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.6 · 4.60±0.10(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 8 HTW3SB7 · DA8HTW3SB7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses5-(4-Methylphenyl)-5-oxovaleric Acid is a reagent that is used in the synthesis of thioxotetrahydropyrimidinyl propanoic acid derivatives as it has anti-inflammatory activities.
Suppliers21 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
苏州克瑞斯特医药科技有限公司0512-62910395 17751098781 · [email protected]
苏州塔澄生物医药科技有限公司0512-68253519 18260240186 · [email protected]
安泰精细化工技术有限公司18503026267 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
Suzhou Laing Biotechnology Co.,Ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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