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7501-37-3 molecular structure
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4-[4-(propan-2-yl)phenyl]butanoic acid

ChemBase ID: 306624
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
C(=O)(O)CCCc1ccc(cc1)C(C)C
Canonical SMILES:
CC(c1ccc(cc1)CCCC(=O)O)C
InChI:
InChI=1S/C13H18O2/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKey:
COMUZXZDTNYSJE-UHFFFAOYSA-N

Cite this record

CBID:306624 http://www.chembase.cn/molecule-306624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(propan-2-yl)phenyl]butanoic acid
IUPAC Traditional name
4-(4-isopropylphenyl)butanoic acid
Synonyms
4-(4-isopropylphenyl)butanoic acid
CAS Number
7501-37-3
MDL Number
MFCD01462082

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7037756  LogD (pH = 7.4) 0.9350411 
Log P 3.7451406  Molar Refractivity 60.7584 cm3
Polarizability 23.649513 Å3 Polar Surface Area 37.3 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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