3,5-Di-tert-butyl-4-hydroxybenzaldehyd

3,5-Di-tert-butyl-4-hydroxybenzaldehyde

HCID 73219CAS 101100-38-3

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N
Summenformel: C15H22O2
Durchschnittliche Molmasse: 234,33 g/mol
Monoisotopische Masse: 234,16197994

Überblick

3,5-di-tert-Butyl-4-hydroxybenzaldehyde is a hydroxybenzaldehyde.

Namen und Bezeichner

Bevorzugter Name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
IUPAC: 3,5-ditert-butyl-4-hydroxybenzaldehyde
Lokaler Name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyd
Englischer Name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
Summenformel: C15H22O2
Molmasse: 234.33

Namen und Synonyme

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-03,5-ditert-butyl-4-hydroxybenzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-BHT-CHODTXSID705765895VTI93VUL4-Hydroxy-3,5-di-tert-butylbenzaldehydeNSC-14450DTXCID8031447RefChem:91402

Weitere Namen anzeigen

3,5-BHT-OCHDibutylhydroxybenzaldehyde3,5-Bis(DitertButyl)-4-HydroxyBenzaldehyde3,5-4-BHT-ALDEHYDEAKOS BBS-00003212TIMTEC-BB SBB007996LABOTEST-BB LT00940202

216-592-0MFCD000088263,5-Di-t-butyl-4-hydroxybenzaldehyde3,5-bis(tert-butyl)-4-hydroxybenzaldehyde4-Formyl-2,6-di-tert-butylphenol2,6-Di-tert-Butyl-4-formylphenolNSC144503,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde

Datenbank-Bezeichner

CAS: 101100-38-3、1620-98-0
PubChem CID: 73219
DTXSID: DTXSID7057658
ChEMBL: CHEMBL225623
ChEBI: CHEBI:170060
UNII: 95VTI93VUL
EC Number: 216-592-0
Nikkaji: J148.925I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 246

Experimentelle und physikochemische Eigenschaften

Chemical ClassesAntioxidant

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section165.21 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 186 · 186-190 °C
Siedepunkt: 336.66 °C · 336.66°C (rough estimate)
Dichte: 1.0031 · 1.0031 (rough estimate)
Brechungsindex: 1.5542 · 1.5542 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in hot methanol.
Aggregatzustand: Crystalline Powder
pka: 8.33 · 8.33±0.40(Predicted)
Farbe: Light yellow to yellow-beige
BRN: 982526 · 982526
Stabilität: Hygroscopic
InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
CAS Datenbank: 1620 · 1620-98-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Di-tert-butyl-4-hydroxybenzaldehyde(1620-98-0)

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 12 reports by companies from 8 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: WGK 3
hs_code: 29124990
RTECS-Nr.: CU5610070
risk_code: 36/37/38-36-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 24/25-45-26-36/37
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3,5-Di-tert-butyl-4-hydroxybenzaldehyde is employed as an OLED materials. It is also used as a pharmaceutical intermediate. The derivatives of this compound possess equipotent anti-inflammatory activities to indomethacin.