3,4-Dimethoxyphenyl methyl ketone

HCID 14328
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Basic information

CAS
1131-62-0
Standard SMILES
COc1ccc(C(C)=O)cc1OC
InChIKey
IQZLUWLMQNGTIW-UHFFFAOYSA-N
Molecular formula
C10H12O3
Average molar mass
180.2 g/mol
Monoisotopic mass
180.07864424

Overview

Acetoveratrone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.

Names & identifiers

Preferred name
3,4-Dimethoxyphenyl methyl ketone
IUPAC
1-(3,4-dimethoxyphenyl)ethanone
English name
3,4-Dimethoxyacetophenone
Molecular formula
C10H12O3
Molecular weight
180.2

Names & synonyms

1131-62-01-(3,4-Dimethoxyphenyl)ethanone3',4'-DimethoxyacetophenoneAcetoveratrone3,4-DIMETHOXYACETOPHENONE1-(3,4-Dimethoxyphenyl)ethan-1-oneEthanone, 1-(3,4-dimethoxyphenyl)-3,4-Dimethoxyphenyl methyl ketone4-AcetylveratroleAcetophenone, 3',4'-dimethoxy-NSC 187085RV6436S8A
Show more names
Dimethoxyacetophenone3,4-Dimethoxyacetophenon3,4-Dimethoxyacetoph1-(3,4-DIMETHOXYPHENYL)-ETHANONEKML-86KML-118
EINECS 214-468-03,4-dimethoxyphenylacetalNSC 16944NSC-16944NSC-18708AI3-11163DTXSID4061549CHEBI:86576

Database identifiers

CAS
1131-62-0
PubChem CID
14328
DTXSID
DTXSID4061549
ChEMBL
CHEMBL4218890
ChEBI
CHEBI:86576
UNII
5RV6436S8A
EC Number
214-468-0
Nikkaji
J12.495H

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
47 · 47-54 °C(lit.)
Boiling point
286 · 286-288 °C(lit.)
Density
1.1272 · 1.1272 (rough estimate)
refractive index
1.5224 · 1.5224 (estimate)
Flash point
230 °F · >230 °F
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]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationEthanone, 1-(3,4-dimethoxyphenyl)-: 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
tsca
TSCA listed
hs_code
29145000
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanone, 1-(3,4-dimethoxyphenyl)-: INACTIVE

Applications

Uses3',4'-Dimethoxyacetophenone is used as Catalytic agent; Petrochemical additive. It is also used in agrochemical, pharmaceutical and dyestuff field.

Preparation methods

PreparationObtained by reaction of dimethyl sulfate with acetoguaiacone in the presence of sodium hydroxide in ethanol, first at 50°, then at reflux for 1 h (78%).

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海宇之诚医药科技有限公司13361818591 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Additional notes

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

Related reactions

31 records
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Compound notes

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