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MFCD01319558 molecular structure
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1-(but-3-en-1-yl)-4-methylbenzene

ChemBase ID: 73818
Molecular Formular: C11H14
Molecular Mass: 146.22886
Monoisotopic Mass: 146.10955045
SMILES and InChIs

SMILES:
C=CCCc1ccc(cc1)C
Canonical SMILES:
C=CCCc1ccc(cc1)C
InChI:
InChI=1S/C11H14/c1-3-4-5-11-8-6-10(2)7-9-11/h3,6-9H,1,4-5H2,2H3
InChIKey:
NXZORYBJGZFMQU-UHFFFAOYSA-N

Cite this record

CBID:73818 http://www.chembase.cn/molecule-73818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(but-3-en-1-yl)-4-methylbenzene
IUPAC Traditional name
1-(but-3-en-1-yl)-4-methylbenzene
Synonyms
4-(4-Methylphenyl)but-1-ene
4-(But-3-en-1-yl)toluene
MDL Number
MFCD01319558
PubChem SID
162038737
PubChem CID
13240698

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13240698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0298066  LogD (pH = 7.4) 4.0298066 
Log P 4.0298066  Molar Refractivity 49.9875 cm3
Polarizability 19.239332 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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