1-(3,4-Dimethoxyphenyl)ethan-1-on

3,4-Dimethoxyphenyl methyl ketone

HCID 14328CAS 1131-62-0

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Grundinformationen

Standard-SMILES: COc1ccc(C(C)=O)cc1OC
InChIKey: IQZLUWLMQNGTIW-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dimethoxyphenyl methyl ketone
IUPAC: 1-(3,4-dimethoxyphenyl)ethanone
Lokaler Name: 1-(3,4-Dimethoxyphenyl)ethan-1-on
Englischer Name: 3,4-Dimethoxyacetophenone
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

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

Weitere Namen anzeigen

Dimethoxyacetophenone3,4-Dimethoxyacetophenon3,4-Dimethoxyacetoph1-(3,4-DIMETHOXYPHENYL)-ETHANONEKML-86KML-118

EINECS 214-468-03,4-dimethoxyphenylacetalNSC 16944NSC-16944NSC-18708AI3-11163DTXSID4061549CHEBI:86576

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-54 °C(lit.)
Siedepunkt: 286 · 286-288 °C(lit.)
Dichte: 1.1272 · 1.1272 (rough estimate)
Brechungsindex: 1.5224 · 1.5224 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: hot water: soluble
Aggregatzustand: Crystalline Powder
Farbe: Yellow to beige
Geruch (Odor): 10 % · at 10.00 % in dipropylene glycol. sweet woody floral
Geruchsart: woody
Wasserlöslichkeit: SOLUBLE IN HOT WATER
BRN: 781213 · 781213
InChI: 1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
InChIKey: IQZLUWLMQNGTIW-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)C(C)=O
LogP: 1.822 · 1.822 (est)
CAS Datenbank: 1131 · 1131-62-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · Ethanone, 1-(3,4-dimethoxyphenyl)-(1131-62-0)
EPA chemische Informationen: 1 · Ethanone, 1-(3,4-dimethoxyphenyl)- (1131-62-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29145000
hazard_code: Xi
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden3',4'-Dimethoxyacetophenone is used as Catalytic agent; Petrochemical additive. It is also used in agrochemical, pharmaceutical and dyestuff field.

Darstellung

synthetischeObtained 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%).