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MFCD01319552 molecular structure
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1-methyl-2-(3-methylbut-3-en-1-yl)benzene

ChemBase ID: 73805
Molecular Formular: C12H16
Molecular Mass: 160.25544
Monoisotopic Mass: 160.12520051
SMILES and InChIs

SMILES:
C=C(C)CCc1ccccc1C
Canonical SMILES:
CC(=C)CCc1ccccc1C
InChI:
InChI=1S/C12H16/c1-10(2)8-9-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3
InChIKey:
SOASYFLYKZHCCT-UHFFFAOYSA-N

Cite this record

CBID:73805 http://www.chembase.cn/molecule-73805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-(3-methylbut-3-en-1-yl)benzene
IUPAC Traditional name
1-methyl-2-(3-methylbut-3-en-1-yl)benzene
Synonyms
2-Methyl-4-(2-methylphenyl)but-1-ene
2-(3-Methylbut-3-en-1-yl)toluene
MDL Number
MFCD01319552
PubChem SID
162038724
PubChem CID
18956748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18956748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.273168  LogD (pH = 7.4) 4.273168 
Log P 4.273168  Molar Refractivity 54.2695 cm3
Polarizability 21.085932 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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INTERNET

INTERNET

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