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42288-08-4 molecular structure
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3-methyl-3-(4-methylphenyl)butanoic acid

ChemBase ID: 235246
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
C(CC(=O)O)(c1ccc(cc1)C)(C)C
Canonical SMILES:
OC(=O)CC(c1ccc(cc1)C)(C)C
InChI:
InChI=1S/C12H16O2/c1-9-4-6-10(7-5-9)12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey:
LXMASNUOAKLCJK-UHFFFAOYSA-N

Cite this record

CBID:235246 http://www.chembase.cn/molecule-235246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-3-(4-methylphenyl)butanoic acid
IUPAC Traditional name
3-methyl-3-(4-methylphenyl)butanoic acid
Synonyms
3-methyl-3-(4-methylphenyl)butanoic acid
CAS Number
42288-08-4
MDL Number
MFCD03844683
PubChem SID
164291156
PubChem CID
3871136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10094 external link Add to cart Please log in.
Data Source Data ID
PubChem 3871136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.936504  H Acceptors
H Donor LogD (pH = 5.5) 2.4881222 
LogD (pH = 7.4) 0.72685575  Log P 3.1560504 
Molar Refractivity 56.0315 cm3 Polarizability 21.806993 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
73 - 75°C expand Show data source
Hydrophobicity(logP)
3.2 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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