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3160-35-8 molecular structure
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(3E)-4-(4-hydroxyphenyl)but-3-en-2-one

ChemBase ID: 109432
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
CC(=O)/C=C/c1ccc(O)cc1
Canonical SMILES:
CC(=O)/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3
InChIKey:
OCNIKEFATSKIBE-UHFFFAOYSA-N

Cite this record

CBID:109432 http://www.chembase.cn/molecule-109432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-(4-hydroxyphenyl)but-3-en-2-one
4-(4-hydroxyphenyl)but-3-en-2-one
IUPAC Traditional name
4-hydroxycinnamoylmethane
p-hydroxybenzalacetone
Synonyms
4-Hydroxybenzylideneacetone
4-HYDROXYBENZILIDENE ACETONE
4-羟基苯亚甲基丙酮
CAS Number
3160-35-8
EC Number
221-607-9
MDL Number
MFCD00016490
Beilstein Number
2412544
PubChem SID
162106284
PubChem CID
796857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 796857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.043405  H Acceptors
H Donor LogD (pH = 5.5) 2.1620228 
LogD (pH = 7.4) 2.1524434  Log P 2.1621466 
Molar Refractivity 48.5919 cm3 Polarizability 18.20024 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
106-111°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211050 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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