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55108-28-6 molecular structure
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1-(3-acetyl-2-hydroxy-5-methylphenyl)ethan-1-one

ChemBase ID: 231169
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
c1(c(c(C(=O)C)cc(c1)C)O)C(=O)C
Canonical SMILES:
Cc1cc(C(=O)C)c(c(c1)C(=O)C)O
InChI:
InChI=1S/C11H12O3/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13/h4-5,14H,1-3H3
InChIKey:
ZZKCEQUZROPKJT-UHFFFAOYSA-N

Cite this record

CBID:231169 http://www.chembase.cn/molecule-231169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone
Synonyms
1-(3-Acetyl-2-hydroxy-5-methyl-phenyl)-ethanone
CAS Number
55108-28-6
MDL Number
MFCD00825771
PubChem SID
164287079
PubChem CID
2305049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04790 external link Add to cart Please log in.
Data Source Data ID
PubChem 2305049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.192076  H Acceptors
H Donor LogD (pH = 5.5) 2.598396 
LogD (pH = 7.4) 2.5983274  Log P 2.598397 
Molar Refractivity 53.8857 cm3 Polarizability 20.17618 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
50 - 52°C expand Show data source
Hydrophobicity(logP)
2.124 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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