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35031-52-8 molecular structure
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1-(2,5-dimethylphenyl)propan-1-one

ChemBase ID: 27471
Molecular Formular: C11H14O
Molecular Mass: 162.22826
Monoisotopic Mass: 162.10446507
SMILES and InChIs

SMILES:
c1(C(=O)CC)c(ccc(c1)C)C
Canonical SMILES:
CCC(=O)c1cc(C)ccc1C
InChI:
InChI=1S/C11H14O/c1-4-11(12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChIKey:
MWTJJAYEJFLROK-UHFFFAOYSA-N

Cite this record

CBID:27471 http://www.chembase.cn/molecule-27471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylphenyl)propan-1-one
IUPAC Traditional name
1-(2,5-dimethylphenyl)propan-1-one
Synonyms
1-(2,5-Dimethylphenyl)propan-1-one
CAS Number
35031-52-8
MDL Number
MFCD00048614
PubChem SID
160990778
PubChem CID
3614648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3614648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.809517  H Acceptors
H Donor LogD (pH = 5.5) 3.258272 
LogD (pH = 7.4) 3.258272  Log P 3.258272 
Molar Refractivity 51.1701 cm3 Polarizability 19.451817 Å3
Polar Surface Area 17.07 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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