Home > Compound List > Compound details
1136-86-3 molecular structure
click picture or here to close

1-(3,4,5-trimethoxyphenyl)ethan-1-one

ChemBase ID: 111487
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
COc1cc(cc(OC)c1OC)C(=O)C
Canonical SMILES:
COc1cc(cc(c1OC)OC)C(=O)C
InChI:
InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChIKey:
VUGQIIQFXCXZJU-UHFFFAOYSA-N

Cite this record

CBID:111487 http://www.chembase.cn/molecule-111487.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4,5-trimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3,4,5-trimethoxyphenyl)ethanone
Synonyms
3,4,5-TRIMETHOXYACETOPHENONE
1-(3,4,5-trimethoxyphenyl)ethanone
3′,4′,5′-Trimethoxyacetophenone
3',4',5'-Trimethoxyacetophenone
3′,4′,5′-三甲氧基苯乙酮
3',4',5'-三甲氧基苯乙酮
CAS Number
1136-86-3
EC Number
214-501-9
MDL Number
MFCD00008738
Beilstein Number
1463133
PubChem SID
24900407
162089684
PubChem CID
14345

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.013332  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 21.641417 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)
Melting Point
78-80 °C(lit.) expand Show data source
79-83°C expand Show data source
Boiling Point
173-174 °C/10 mmHg(lit.) expand Show data source
173-174°C/10mm 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)3C6H2COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219477 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T68101 external link
Packaging
25, 100 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle