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Basic information
- CAS
1771-65-9- Standard SMILES
CC(CC(=O)c1ccccc1)C(=O)O- InChIKey
ICXWGAZLLKCSAT-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 2-Methyl-4-oxo-4-phenylbutanoic acid
- IUPAC
- 2-methyl-4-oxo-4-phenylbutanoic acid
- English name
- 2-Methyl-4-oxo-4-phenylbutyric acid
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
1771-65-92-Methyl-4-oxo-4-phenylbutanoic acid2-Methyl-4-oxo-4-phenylbutyric acidMFCD00192311Benzenebutanoic acid, alpha-methyl-gamma-oxo-CHEMBL45296402-methyl-4-phenyl-4-oxobutanoic acidalpha-Methyl-gamma-oxobenzenebutanoic acid3-benzoyl-2-methylpropionic acid2-Methyl-3-benzoylpropionic acidPropionic acid, 3-benzoyl-2-methyl-Methylphenacylessigsaure
Show more names
α-Methyl-γ-oxobenzenebutyric acidBenzenebutanoic acid, α-methyl-γ-oxo-4-keto-2-methyl-4-phenyl-butyric acid2-METHYL-4-OXO-4-PHENYLBUTYRIC ACID 98%
starbld0016614Benzenebutanoic acid, .alpha.-methyl-.gamma.-oxo-SCHEMBL135355DTXSID20871850BDBM50530940AKOS009158930FM050572-methyl-4-oxo-4-phenyl-butanoic acid
Database identifiers
- CAS
1771-65-9- PubChem CID
- 74492
- DTXSID
DTXSID20871850- ChEMBL
CHEMBL4529640- Nikkaji
- J80.312J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- 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
- 217
Physicochemical properties
- Melting point
- 140 · 140-142 °C(lit.)
- Boiling point
- 360.9 · 360.9±25.0 °C(Predicted)
- Density
- 1.161 · 1.161±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.57 · 4.57±0.23(Predicted)
- color
- White to Off-White
- InChI
- 1S/C11H12O3/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
- InChIKey
- ICXWGAZLLKCSAT-UHFFFAOYSA-N
- SMILES
- CC(CC(=O)c1ccccc1)C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-4-oxo-4-phenylbutyric Acid is a chemical reagent used in the synthesis of various pharmaceutically active compounds. Used in the synthesis of Minozac, a suppressor of brain proinflammatory cytokine up-regulation.
General Description2-Methyl-4-oxo-4-phenylbutyric acid is a butyric acid derivative.
Suppliers16 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.
Related reactions
12 records
Compound notes
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