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2096-86-8 molecular structure
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1-(4-methylphenyl)propan-2-one

ChemBase ID: 8342
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(=O)C)C
Canonical SMILES:
CC(=O)Cc1ccc(cc1)C
InChI:
InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6H,7H2,1-2H3
InChIKey:
NOXKUHSBIXPZBJ-UHFFFAOYSA-N

Cite this record

CBID:8342 http://www.chembase.cn/molecule-8342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)propan-2-one
IUPAC Traditional name
1-(4-methylphenyl)propan-2-one
Synonyms
1-(4-Methylphenyl)propan-2-one
1-(4-methylphenyl)propan-2-one
4-Methylphenylacetone
4-Methylphenylacetone
4-甲基苯丙酮
CAS Number
2096-86-8
MDL Number
MFCD00017250
PubChem SID
160971649
PubChem CID
137428

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.072807  H Acceptors
H Donor LogD (pH = 5.5) 2.454041 
LogD (pH = 7.4) 2.454041  Log P 2.454041 
Molar Refractivity 45.9579 cm3 Polarizability 17.704569 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
132°C/20mm expand Show data source
Density
0.96 expand Show data source
Hydrophobicity(logP)
1.929 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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