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2051-95-8 molecular structure
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4-oxo-4-phenylbutanoic acid

ChemBase ID: 91120
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
O=C(CCC(=O)c1ccccc1)O
Canonical SMILES:
O=C(c1ccccc1)CCC(=O)O
InChI:
InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey:
KMQLIDDEQAJAGJ-UHFFFAOYSA-N

Cite this record

CBID:91120 http://www.chembase.cn/molecule-91120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-phenylbutanoic acid
IUPAC Traditional name
4-oxo-4-phenylbutanoic acid
Synonyms
β-BENZOYLPROPIONIC ACID
3-Benzoylpropionic acid
4-Oxo-4-phenylbutyric acid
3-Benzoylpropionic acid
4-Oxo-4-phenylbutanoic acid
4-Oxo-4-phenyl-butanoic Acid
4-Oxo-4-phenyl-butyric Acid
4-Phenyl-4-oxobutanoic Acid
3-benzoyl-propanoic Acid
β-Benzoyl-propionic Αcid
γ-Oxobenzene-butanoic Acid
3-Benzoylpropanoic Acid
4-羰基-4-苯基丁酸
3-苯甲酰丙酸
CAS Number
2051-95-8
EC Number
218-135-0
MDL Number
MFCD00002792
Beilstein Number
639757
PubChem SID
24891586
24847967
162077824
PubChem CID
72871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1085  H Acceptors
H Donor LogD (pH = 5.5) -0.049877256 
LogD (pH = 7.4) -1.7378205  Log P 1.355756 
Molar Refractivity 47.3541 cm3 Polarizability 18.27144 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Orange Solid expand Show data source
Melting Point
114-117 °C expand Show data source
114-117 °C(lit.) expand Show data source
114-120°C expand Show data source
116-118°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5COCH2CH2COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203400 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B13802 external link
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 13055 external link
Other Notes
Protecting group reagent for hydroxyl functions in nucleosides1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Can be used to protect alcohols as keto esters. Hydrazine reacts first with the ketone carbonyl and cleaves the ester intramolecularly by a "trigger" mechanism: J. Am. Chem. Soc., 91, 3356 (1969).
  • • Enantioselective ɑ-mono- or dialkylation can be effected using L-(+)-Valinol, L11300, as a chiral auxiliary: J. Am. Chem. Soc., 106, 1146 (1984).
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PATENTS

PATENTS

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INTERNET

INTERNET

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