1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one

HCID 592139CAS 10139-84-1

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Grundinformationen

Standard-SMILES: CC(=O)c1ccc(O)c(C)c1O
InChIKey: KMTLZBUHQPQFAV-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
IUPAC: 1-(2,4-dihydroxy-3-methylphenyl)ethanone
Englischer Name: 2',4'-DIHYDROXY-3'-METHYLACETOPHENONE
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-oneRefChem:420497625-400-810139-84-11-(2,4-Dihydroxy-3-methylphenyl)ethanone2',4'-Dihydroxy-3'-methylacetophenoneethanone, 1-(2,4-dihydroxy-3-methylphenyl)-4-Acetyl-2-methylresorcinolMFCD000108173-Methylresacetophenone2,4-dihydroxy-3-methylacetophenone1-(2,4-dihydroxy-3-methyl-phenyl)ethanone

Weitere Namen anzeigen

CH3C6H2(OH)2COCH32',4'-DIHYDROXY-3'-M2',4'-Dihydroxy-3'-methyL2-Methyl-122-nitrobenzyl&chloride,4'-DIHYDROXY-3'-METHYLACETOPHENONE2,6-dihydroxy-4-methylphenylethanone3'-Methyl-2',4'-dihydroxyacetophenone

SCHEMBL334851orb3030049SCHEMBL29457560DTXSID90343776Fr14419STL185638AKOS004903507AC-5769

Datenbank-Bezeichner

CAS: 10139-84-1
PubChem CID: 592139
DTXSID: DTXSID90343776
EC Number: 625-400-8
Nikkaji: J410.625C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-154 °C
Siedepunkt: 254.38 °C · 254.38°C (rough estimate)
Dichte: 1.1708 · 1.1708 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 8.32 · 8.32±0.23(Predicted)
CAS Datenbank: 10139 · 10139-84-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

Chemie und Industrie

Anwendungen

Verwendenchemo selective benzylation of 2,4-dihydroxy-3-methylacetophenone gave the 4-benzyloxy derivative. 4- Ethyl-6 methyl resorcinol was prepared by Clemmensen reduction of 4-dihydroxy-3- methylacetophenone.

Darstellung

synthetischeIsolation from natural sources –– From the volatile oil of Dendrobium nobile Lind. –– From the volatile oil of Dendrobium Ioddigesii Rolfe.