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2589-71-1 molecular structure
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1-(4-hydroxyphenyl)pentan-1-one

ChemBase ID: 69972
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
C(=O)(CCCC)c1ccc(cc1)O
Canonical SMILES:
CCCCC(=O)c1ccc(cc1)O
InChI:
InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
InChIKey:
ZKCJJGOOPOIZTE-UHFFFAOYSA-N

Cite this record

CBID:69972 http://www.chembase.cn/molecule-69972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxyphenyl)pentan-1-one
IUPAC Traditional name
1-(4-hydroxyphenyl)pentan-1-one
Synonyms
4′-Hydroxyvalerophenone
4'-Hydroxyvalerophenone
4-Pentanoylphenol
4′-羟基苯戊酮
CAS Number
2589-71-1
EC Number
219-978-7
MDL Number
MFCD00009719
PubChem SID
24854734
162035697
PubChem CID
75766

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.777383  H Acceptors
H Donor LogD (pH = 5.5) 2.8147295 
LogD (pH = 7.4) 2.6661043  Log P 2.817001 
Molar Refractivity 52.2706 cm3 Polarizability 20.189587 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)
Melting Point
59.8-62.2 °C(lit.) expand Show data source
Boiling Point
182-183 °C/3 mmHg(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
HOC6H4CO(CH2)3CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 245143 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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