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1771-65-9 molecular structure
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2-methyl-4-oxo-4-phenylbutanoic acid

ChemBase ID: 151316
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
CC(CC(=O)c1ccccc1)C(=O)O
Canonical SMILES:
CC(C(=O)O)CC(=O)c1ccccc1
InChI:
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

Cite this record

CBID:151316 http://www.chembase.cn/molecule-151316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-oxo-4-phenylbutanoic acid
IUPAC Traditional name
2-methyl-4-oxo-4-phenylbutanoic acid
Synonyms
2-Methyl-4-oxo-4-phenylbutyric acid
2-甲基-4-氧-4-苯基丁酸
CAS Number
1771-65-9
MDL Number
MFCD00192311
PubChem SID
24864441
162245472
PubChem CID
74492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
392294 external link Add to cart Please log in.
Data Source Data ID
PubChem 74492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.171628  H Acceptors
H Donor LogD (pH = 5.5) 0.55316967 
LogD (pH = 7.4) -1.1538167  Log P 1.8987423 
Molar Refractivity 51.9286 cm3 Polarizability 20.106895 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)
Melting Point
140-142 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5COCH2CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 392294 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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