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1634-36-2 molecular structure
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1-[2-hydroxy-5-(propan-2-yl)phenyl]ethan-1-one

ChemBase ID: 90689
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)C(C)C)O)C
Canonical SMILES:
CC(c1ccc(c(c1)C(=O)C)O)C
InChI:
InChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3
InChIKey:
SGDUYSKZFFCUOU-UHFFFAOYSA-N

Cite this record

CBID:90689 http://www.chembase.cn/molecule-90689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-hydroxy-5-(propan-2-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-(2-hydroxy-5-isopropylphenyl)ethanone
Synonyms
2-Acetyl-4-isopropylphenol
1-[2-Hydroxy-5-(prop-2-yl)phenyl]ethan-1-one
2'-Hydroxy-5'-isopropylacetophenone
CAS Number
1634-36-2
PubChem SID
162077444
PubChem CID
11480784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11480784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.423095  H Acceptors
H Donor LogD (pH = 5.5) 3.1222856 
LogD (pH = 7.4) 3.118267  Log P 3.122337 
Molar Refractivity 52.6325 cm3 Polarizability 20.112328 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
130-132°C/10mm expand Show data source
Refractive Index
1.5367 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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