3,4-Diethoxybenzaldehyd

3,4-Diethoxybenzaldehyde

HCID 74847CAS 2029-94-9

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Grundinformationen

Standard-SMILES: CCOc1ccc(C=O)cc1OCC
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
Summenformel: C11H14O3
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,0942943

Namen und Bezeichner

Bevorzugter Name: 3,4-Diethoxybenzaldehyde
IUPAC: 3,4-diethoxybenzaldehyde
Lokaler Name: 3,4-Diethoxybenzaldehyd
Englischer Name: 3,4-DIETHOXYBENZALDEHYDE
Summenformel: C11H14O3
Molmasse: 194.23

Namen und Synonyme

3,4-DiethoxybenzaldehydeBenzaldehyde, 3,4-diethoxy-UNII-1BI625Z66I1BI625Z66INSC 6331NSC-6331EINECS 217-979-7AI3-02069DTXSID3062108SSTRYEXQYQGGAS-UHFFFAOYSA-RefChem:91053DTXCID2036249

Weitere Namen anzeigen

AKOS B000267ASISCHEM R431893,4-DIETHOXYBENZALDEOTAVA-BB BB70204017404-DiethoxybenzaldehydeApremilast Impurity 1343,4-diethoxy-benzaldehyd3,4-Diethoxybenzaldehyde >

InChI=1/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3SSTRYEXQYQGGAS-UHFFFAOYSA-N2029-94-93,4-Diethoxy-benzaldehydeMFCD00016607NSC6331Benzaldehyde,4-diethoxy-SCHEMBL493684

Datenbank-Bezeichner

CAS: 2029-94-9
PubChem CID: 74847
DTXSID: DTXSID3062108
UNII: 1BI625Z66I
EC Number: 217-979-7
Nikkaji: J150.375H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 22 °C · 22°C
Siedepunkt: 293 · 293-294 °C (lit.)
Dichte: 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5570(lit.)
Flammpunkt: 225 °F · 225 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Light yellow
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCC)c(OCC)c1
LogP: 2.385 · 2.385 (est)
CAS Datenbank: 2029 · 2029-94-9(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzaldehyde, 3,4-diethoxy- (2029-94-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 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.