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63403-13-4 molecular structure
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3-methyl-2-(2-methylphenoxy)butanoic acid

ChemBase ID: 311770
Molecular Formular: C12H16O3
Molecular Mass: 208.25364
Monoisotopic Mass: 208.10994437
SMILES and InChIs

SMILES:
O(C(C(=O)O)C(C)C)c1c(C)cccc1
Canonical SMILES:
CC(C(C(=O)O)Oc1ccccc1C)C
InChI:
InChI=1S/C12H16O3/c1-8(2)11(12(13)14)15-10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,13,14)
InChIKey:
IMBJQRVERAVKHV-UHFFFAOYSA-N

Cite this record

CBID:311770 http://www.chembase.cn/molecule-311770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-(2-methylphenoxy)butanoic acid
IUPAC Traditional name
3-methyl-2-(2-methylphenoxy)butanoic acid
Synonyms
3-methyl-2-(2-methylphenoxy)butanoic acid
CAS Number
63403-13-4
MDL Number
MFCD05863708

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8437603  LogD (pH = 7.4) 0.16053225 
Log P 3.2632387  Molar Refractivity 57.1365 cm3
Polarizability 22.489914 Å3 Polar Surface Area 46.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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