3',4',5'-Trimethoxyacetophenone

HCID 14345
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Basic information

CAS
1136-86-3
Standard SMILES
COc1cc(C(C)=O)cc(OC)c1OC
InChIKey
VUGQIIQFXCXZJU-UHFFFAOYSA-N
Molecular formula
C11H14O4
Average molar mass
210.23 g/mol
Monoisotopic mass
210.08920893

Overview

3,4,5-trimethoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It is functionally related to an acetophenone.

Names & identifiers

Preferred name
3',4',5'-Trimethoxyacetophenone
IUPAC
1-(3,4,5-trimethoxyphenyl)ethanone
English name
3',4',5'-Trimethoxyacetophenone
Molecular formula
C11H14O4
Molecular weight
210.23

Names & synonyms

3',4',5'-Trimethoxyacetophenone1136-86-31-(3,4,5-TRIMETHOXYPHENYL)ETHANONEEthanone, 1-(3,4,5-trimethoxyphenyl)-NSC-3009935KU75558GDTXSID30150481RefChem:90207DTXCID60729723',4',5'-TMA214-501-93,4,5-Trimethoxyacetophenone
Show more names
AKOS 217-164-(438-Butyl)phenolLABOTEST-BB LT002331923,4,5-'Trimethoxyacetophenone98%Acetophenone, 3',4',5'-trimethoxy3',4',5'-Trimethoxyacetophenone 98%3',4',5'-Trimethoxyacetophenone,99+%
1-(3,4,5-trimethoxyphenyl)ethan-1-oneMFCD000087383'4'5'-trimethoxyacetophenone(3,4,5-Trimethoxy)acetophenoneEINECS 214-501-9NSC 30099ZINC00057170bmse010088

Database identifiers

CAS
1136-86-3
PubChem CID
14345
DTXSID
DTXSID30150481
ChEMBL
CHEMBL5280750
ChEBI
CHEBI:86547
UNII
35KU75558G
EC Number
214-501-9
Nikkaji
J150.377D

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
44.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
15

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
78 · 78-80 °C(lit.)
Boiling point
173 · 173-174 °C10 mm Hg(lit.)
Density
1.1922 · 1.1922 (rough estimate)
refractive index
1.5075 · 1.5075 (estimate)
Flash point
173 · 173-174°C/10mm
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationEthanone, 1-(3,4,5-trimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
2914390090
risk_code
34
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses3',4',5'-Trimethoxyacetophenone is used in agrochemical, pharmaceutical and dyestuff field .

Preparation methods

PreparationObtained by treatment of a mixture of methyl 3,4,5-trimethoxybenzoate (m.p. 82°) and ethyl acetate with sodium on a water boiler for 8 h, then with 25% sulfuric acid.

Upstream & downstream products

Suppliers89 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively.

Related reactions

107 records
New reaction record

Compound notes

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