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1132-05-4 molecular structure
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1-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one

ChemBase ID: 78191
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)O)CC=C)C
Canonical SMILES:
C=CCc1cc(ccc1O)C(=O)C
InChI:
InChI=1S/C11H12O2/c1-3-4-10-7-9(8(2)12)5-6-11(10)13/h3,5-7,13H,1,4H2,2H3
InChIKey:
XVTCWUFLNLZPEJ-UHFFFAOYSA-N

Cite this record

CBID:78191 http://www.chembase.cn/molecule-78191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]ethanone
Synonyms
1-(3-allyl-4-hydroxyphenyl)ethan-1-one
4-Acetyl-2-allylphenol
3′-Allyl-4′-hydroxyacetophenone
1-(4-Hydroxy-3-prop-2-en-1-ylphenyl)ethan-1-one
3'-Allyl-4'-hydroxyacetophenone
4-乙酰基-2-烯丙基苯酚
3'-丙烯基-4'-羟基苯乙酮
CAS Number
1132-05-4
MDL Number
MFCD00068015
PubChem SID
24882510
162043002
PubChem CID
259653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 259653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5923595  H Acceptors
H Donor LogD (pH = 5.5) 2.3224258 
LogD (pH = 7.4) 2.1123831  Log P 2.3258986 
Molar Refractivity 52.729 cm3 Polarizability 19.94728 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
115-118°C expand Show data source
115-119 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-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
97% expand Show data source
Linear Formula
CH2=CHCH2C6H3(OH)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632759 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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