Home > Compound List > Compound details
710-11-2 molecular structure
click picture or here to close

2-oxo-4-phenylbutanoic acid

ChemBase ID: 59191
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
c1cccc(c1)CCC(=O)C(=O)O
Canonical SMILES:
O=C(C(=O)O)CCc1ccccc1
InChI:
InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey:
PPKAIMDMNWBOKN-UHFFFAOYSA-N

Cite this record

CBID:59191 http://www.chembase.cn/molecule-59191.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-4-phenylbutanoic acid
IUPAC Traditional name
2-oxo-4-phenylbutanoic acid
Synonyms
2-Oxo-4-phenylbutanoic acid
alpha-Carbonylphenylbutyric acid
2-Oxo-4-phenylbutanoic acid 99%
CAS Number
710-11-2
MDL Number
MFCD00969471
PubChem SID
162063954
PubChem CID
69732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4666967  H Acceptors
H Donor LogD (pH = 5.5) 0.32109126 
LogD (pH = 7.4) -1.0402908  Log P 2.3447824 
Molar Refractivity 47.3126 cm3 Polarizability 18.290834 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle