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832-58-6 molecular structure
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1-(2,4,6-trimethoxyphenyl)ethan-1-one

ChemBase ID: 75335
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1OC)OC)OC)C
Canonical SMILES:
COc1cc(OC)cc(c1C(=O)C)OC
InChI:
InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3
InChIKey:
KPZWHZSIXZXDMW-UHFFFAOYSA-N

Cite this record

CBID:75335 http://www.chembase.cn/molecule-75335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4,6-trimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4,6-trimethoxyphenyl)ethanone
Synonyms
2',4',6'-Trimethoxyacetophenone
2,4,6-TRIMETHOXY ACETOPHENONE
2′,4′,6′-Trimethoxyacetophenone
2',4',6'-Trimethoxyacetophenone
2′,4′,6′-三甲氧基苯乙酮
2',4',6'-三甲氧基苯乙酮
CAS Number
832-58-6
MDL Number
MFCD00017238
Beilstein Number
519324
PubChem SID
162040253
24882307
PubChem CID
123089

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.367163  H Acceptors
H Donor LogD (pH = 5.5) 1.0578796 
LogD (pH = 7.4) 1.0578796  Log P 1.0578796 
Molar Refractivity 55.8504 cm3 Polarizability 21.642176 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
101-104°C expand Show data source
102°C expand Show data source
98-100°C expand Show data source
98-102 °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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H14O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225761 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 630594 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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