4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid

HCID 219390CAS 5333-34-6

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)CCC(=O)O)cc1OC
InChIKey: BUAYFJKMVBIPKA-UHFFFAOYSA-N
Summenformel: C12H14O5
Durchschnittliche Molmasse: 238,24 g/mol
Monoisotopische Masse: 238,08412354

Namen und Bezeichner

Bevorzugter Name: 4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid
IUPAC: 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
Englischer Name: 4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
Summenformel: C12H14O5
Molmasse: 238.24

Namen und Synonyme

4-(3,4-dimethoxyphenyl)-4-oxobutanoic acidRefChem:512866675-326-55333-34-64-(3,4-Dimethoxyphenyl)-4-oxobutyric acid3-(3,4-dimethoxybenzoyl)propionic acidMFCD000332864-(3,4-dimethoxyphenyl)-4-oxo-butanoic acid60890-29-13-veratroylpropionic acidNSC625SCHEMBL1527427

Weitere Namen anzeigen

4-(3,4-dimethoxyphenyl)-4-oxobutanoate3,4-Dimethoxy-γ-oxobenzenebutanoic acid3,4-Dimethoxy-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3,4-dimethoxy-γ-oxo-

SCHEMBL29923058DTXSID20277070NSC-625AKOS000117614ss-[3,4-Dimethoxybenzoyl]-propionsaure3,4-Dimethoxy-?-oxobenzenebutanoic acid2,3-DIMETHOXYBENZOYLPROPANOIC ACIDAS-65251

Datenbank-Bezeichner

CAS: 5333-34-6
PubChem CID: 219390
DTXSID: DTXSID20277070
EC Number: 675-326-5
Nikkaji: J1.396.263D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 17
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-161°C
Siedepunkt: 432.9 · 432.9±35.0 °C(Predicted)
Dichte: 1.211 · 1.211±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.51 · 4.51±0.17(Predicted)
CAS Datenbank: 5333 · 5333-34-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.