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MFCD09996601 molecular structure
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1-(3,4-dimethylphenyl)butane-1,3-dione

ChemBase ID: 35496
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)C)CC(=O)C
Canonical SMILES:
CC(=O)CC(=O)c1ccc(c(c1)C)C
InChI:
InChI=1S/C12H14O2/c1-8-4-5-11(6-9(8)2)12(14)7-10(3)13/h4-6H,7H2,1-3H3
InChIKey:
CKRKSPWUZRACIQ-UHFFFAOYSA-N

Cite this record

CBID:35496 http://www.chembase.cn/molecule-35496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)butane-1,3-dione
IUPAC Traditional name
1-(3,4-dimethylphenyl)butane-1,3-dione
Synonyms
1-(3,4-Dimethylphenyl)butane-1,3-dione
MDL Number
MFCD09996601
PubChem SID
160998803
PubChem CID
12435293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038269 external link Add to cart Please log in.
Data Source Data ID
PubChem 12435293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.28962  H Acceptors
H Donor LogD (pH = 5.5) 2.7795196 
LogD (pH = 7.4) 2.7740297  Log P 2.7795901 
Molar Refractivity 56.4384 cm3 Polarizability 21.344955 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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