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3508-94-9 molecular structure
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3-methyl-2-phenylbutanoic acid

ChemBase ID: 110771
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
CC(C)C(C(=O)O)c1ccccc1
Canonical SMILES:
CC(C(c1ccccc1)C(=O)O)C
InChI:
InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKey:
HDLQGISFYDYWFJ-UHFFFAOYSA-N

Cite this record

CBID:110771 http://www.chembase.cn/molecule-110771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-phenylbutanoic acid
IUPAC Traditional name
3-methyl-2-phenylbutanoic acid
Synonyms
3-Methyl-2-phenylbutyric acid
alpha-Isopropylphenylacetic acid
3-methyl-2-phenylbutanoic acid
2-ISOPROPYL-2-PHENYLACETIC ACID
3-Methyl-2-phenylbutyric acid
α-异丙基苯基乙酸
CAS Number
3508-94-9
25329-47-9
MDL Number
MFCD00021708
Beilstein Number
2045915
PubChem SID
162096203
PubChem CID
19024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.722016  H Acceptors
H Donor LogD (pH = 5.5) 2.0413826 
LogD (pH = 7.4) 0.2638724  Log P 2.8855681 
Molar Refractivity 51.0897 cm3 Polarizability 20.041132 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-62°C expand Show data source
61 - 63°C expand Show data source
Hydrophobicity(logP)
2.651 expand Show data source
RTECS
ET5750060 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216256 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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