2,5-Dimethylbenzaldehyd

2,5-Dimethylbenzaldehyde

HCID 22015CAS 5779-94-2

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Grundinformationen

Standard-SMILES: Cc1ccc(C)c(C=O)c1
InChIKey: SMUVABOERCFKRW-UHFFFAOYSA-N
Summenformel: C9H10O
Durchschnittliche Molmasse: 134,17 g/mol
Monoisotopische Masse: 134,07316494

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethylbenzaldehyde
IUPAC: 2,5-dimethylbenzaldehyde
Lokaler Name: 2,5-Dimethylbenzaldehyd
Englischer Name: 2,5-Dimethylbenzaldehyde
Summenformel: C9H10O
Molmasse: 134.18

Namen und Synonyme

2,5-DIMETHYLBENZALDEHYDE5779-94-2Isoxylaldehyde6M224X1615DTXSID0075449RefChem:444563DTXCID4042258227-303-2Benzaldehyde, 2,5-dimethyl-MFCD00003342UNII-6M224X1615EINECS 227-303-2

Weitere Namen anzeigen

25 DMBTIMTEC-BB SBB0084352,5-Dimethylbenzaldehyde-98%2,5-Dimethylbenzaldehyde,95%2,5-DIMETHYLBENZALDEHYDE 99%2,5-Dimethylbenzaldehyde Solution in Acetonitrile

SCHEMBL268706orb3023480SCHEMBL13148142,5-Dimethylbenzaldehyde, 99%CHEBI:173203SBB008435TN9539AKOS000120289

Datenbank-Bezeichner

CAS: 5779-94-2
PubChem CID: 22015
DTXSID: DTXSID0075449
ChEBI: CHEBI:173203
UNII: 6M224X1615
EC Number: 227-303-2
Nikkaji: J101.127H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 120

Experimentelle und physikochemische Eigenschaften

Physical DescriptionColorless to yellow liquid; [MSDSonline]

Kovats Retention Index · 3 Einträge

1154；1159；1137

1208；1208

1705；1680；1683

Physikochemische Eigenschaften

Siedepunkt: 104.5 · 104.5-106.5 °C/14 mmHg (lit.)
Dichte: 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.544(lit.)
Flammpunkt: 190 °F · 190 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Wichte: 0.95 · 0.95
Wasserlöslichkeit: Not miscible in water.
BRN: 1927303 · 1927303
InChI: 1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
InChIKey: SMUVABOERCFKRW-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(C=O)c1
LogP: 2.56 · 2.560 (est)
CAS Datenbank: 5779 · 5779-94-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzaldehyde, 2,5-dimethyl-(5779-94-2)
EPA chemische Informationen: 2 · 2,5-Dimethylbenzaldehyde (5779-94-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 4 reports by companies.；There is 1 notification provided by 1 of 4 reports by companies with hazard statement code(s).；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.

Gefahrenhinweise

Regulatory InformationChemical: Benzaldehyde, 2,5-dimethyl-

Hazards SummaryMay cause irritation; [MSDSonline] See ALDEHYDES.

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (25%)；Eye Irrit. 2A (25%)；STOT SE 3 (25%)

Regulatorische Informationen

Regulatory InformationChemical: Benzaldehyde, 2,5-dimethyl-

Sicherheitsdaten

wgk: 3
hs_code: 29122990
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

Verwenden2,5-Dimethylbenzaldehyde is useful for building asymmetric top molecules. 2,5-DMBA has also been used to analyze vehicle carbon emissions.