5-Methyl-2-phenylhex-2-enal

HCID 576026CAS 21834-92-4
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Grundinformationen

Standard-SMILES
CC(C)CC=C(C=O)c1ccccc1
InChIKey
YURDCJXYOLERLO-UHFFFAOYSA-N
Summenformel
C13H16O
Durchschnittliche Molmasse
188,26 g/mol
Monoisotopische Masse
188,12011513

Namen und Bezeichner

Bevorzugter Name
5-Methyl-2-phenylhex-2-enal
IUPAC
5-methyl-2-phenylhex-2-enal
Lokaler Name
5-Methyl-2-phenylhex-2-enal
Englischer Name
Cocal
Summenformel
C13H16O
Molmasse
188.27

Namen und Synonyme

5-Methyl-2-phenylhex-2-enalRefChem:5370445-methyl-2-phenyl-hex-2-enalSCHEMBL891499CHEMBL3188243YURDCJXYOLERLO-UHFFFAOYSA-NAKOS025243420CID 576026M1997NS00012976NS000843735-METHYL-2-PHENYL-2-HEXENAL
Weitere Namen anzeigen
2-PHENYL-5-METHYL-2-HEXENALkekaquanFEMA 3199Cocal Aldehyde(E)-5-Methyl-2-phenylhex-2-enal(Z)-5-methyl-2-phenylhex-2-enalBenzeneacetaldehyde, α-(3-methylbutylidene)-Cocal

Datenbank-Bezeichner

CAS
21834-92-4
PubChem CID
576026
DTXSID
DTXSID9047419
ChEMBL
CHEMBL3188243
EC Number
244-602-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,4
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
4
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

Density0.970-0.976
Solubility · 2 Einträge

Soluble in oils; Insoluble in water

Soluble (in ethanol)

Boiling Point96-100 °C (0.7 mm Hg)
Refractive Index1.531-1.536
Physical DescriptionColourless to slightly yellow liquid; Cocoa-like aroma

Physikochemische Eigenschaften

Siedepunkt
97 · 97-99°C 0,7mm
Dichte
0.973 g/mL · 0.973 g/mL at 25 °C(lit.)
Dampfdichte
1 · >1 (vs air)
Brechungsindex
20 · n20/D 1.534(lit.)
FEMA
3199 · 3199 | 5-METHYL-2-PHENYL-2-HEXENAL
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H317 (97%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1491 reports by companies from 6 notifications to the ECHA C&L Inventory.；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 InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Sens. 1 (97%)

Regulatorische Informationen

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29122990
risk_code
36/38
hazard_code
Xi
safety_code
26-36/37/39

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Anwendungen · 3 Einträge

Beschreibung5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is often used in chocolate and cocoα-type flavors. May be prepared from phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation.

OccurrenceReported found in the neutral volatile fraction of roasted peanuts, in peppermint oil, pork liver, cocoa, tea, roasted filberts, sesame seed, malt, wort and cocoa liquor

Verwenden5-Methyl-2-phenyl-2-hexenal is a major volatile compound found in fermented flour paste.

Darstellung

synthetischeFrom phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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