4-Hydroxy-3,5-dimethylbenzaldehyd

3,5-Dimethyl-4-hydroxybenzaldehyde

HCID 75222CAS 2233-18-3

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Grundinformationen

Standard-SMILES: Cc1cc(C=O)cc(C)c1O
InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

do not confuse with 2,2-dimethyl-3-hydroxybutyric acid, also known as DMHB

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethyl-4-hydroxybenzaldehyde
IUPAC: 4-hydroxy-3,5-dimethylbenzaldehyde
Lokaler Name: 4-Hydroxy-3,5-dimethylbenzaldehyd
Englischer Name: 3,5-Dimethyl-4-hydroxybenzaldehyde
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

3,5-Dimethyl-4-hydroxybenzaldehyde2233-18-34-Hydroxy-3,5-dimethylbenzaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethyl-4-Formyl-2,6-xylenol23PA2PMP9FNSC-128405DTXSID8062282RefChem:486987DMHB-3,5DTXCID2036665218-774-5

Weitere Namen anzeigen

SyringnldehydeBUTTPARK 96\57-683,5-Dimethyl-4-hydro4-Hydroxy-3,5-dimethyL3,5-Dimethyl-4-Hydroxybenzalde3,5-Dimethyl-4-Hydorxybenzaldehyde4-hydroxy-3,5-dimethyl-benzaldehyd3,5-Dimethyl-4-hydroxybenzaidehyde

4-Hydroxy-3,5-DiMethyl-BenzaldehydeMFCD00006946EINECS 218-774-5NSC 128405Benzaldehyde,5-dimethyl-UNII-23PA2PMP9F4-formyl-2,6-dimethylphenolSCHEMBL143965

Datenbank-Bezeichner

CAS: 2233-18-3
PubChem CID: 75222
DTXSID: DTXSID8062282
UNII: 23PA2PMP9F
EC Number: 218-774-5
Nikkaji: J213.125K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 112 · 112-114 °C(lit.)
Siedepunkt: 231.72 °C · 231.72°C (rough estimate)
Dichte: 1.0858 · 1.0858 (rough estimate)
Brechungsindex: 1.518 · 1.5180 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
pka: 8.48 · 8.48±0.23(Predicted)
Farbe: Off-White to Pale Yellow
BRN: 1908717 · 1908717
InChI: InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C)=C(O)C(C)=C1
CAS Datenbank: 2233 · 2233-18-3(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzaldehyde, 4-hydroxy-3,5-dimethyl- (2233-18-3)

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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethyl-

Status: Active Update: 11-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/20636

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 4-hydroxy-3,5-dimethyl-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden3,5-Dimethyl-4-hydroxybenzaldehyde is used as a reagent in the synthesis of new diarylaniline analogs which were evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitor agents. Also used in preparation of novel benzimidazole-5-carboxylate and its hydrazone derivatives which show potential for use as anti-inflammatory and antimicrobial agents.