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42287-87-6 molecular structure
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3-(3,5-dimethylphenyl)propanoic acid

ChemBase ID: 143974
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)CCC(=O)O)C
Canonical SMILES:
OC(=O)CCc1cc(C)cc(c1)C
InChI:
InChI=1S/C11H14O2/c1-8-5-9(2)7-10(6-8)3-4-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey:
CCPNDKXTGJGIIV-UHFFFAOYSA-N

Cite this record

CBID:143974 http://www.chembase.cn/molecule-143974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dimethylphenyl)propanoic acid
IUPAC Traditional name
3-(3,5-dimethylphenyl)propanoic acid
Synonyms
3-(3,5-Dimethylphenyl)propanoic acid
3-(3,5-dimethylphenyl)propanoic acid
CAS Number
42287-87-6
MDL Number
MFCD09055207
PubChem SID
162238191
PubChem CID
17908628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17908628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.948935  H Acceptors
H Donor LogD (pH = 5.5) 2.4241974 
LogD (pH = 7.4) 0.6646282  Log P 3.0824056 
Molar Refractivity 52.049 cm3 Polarizability 19.887703 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
49 - 51°C expand Show data source
Hydrophobicity(logP)
2.901 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00487 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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