Hydratropaldehyd
2-Phenylpropanal
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Grundinformationen
- CAS
93-53-8- Standard-SMILES
CC(C=O)c1ccccc1- InChIKey
IQVAERDLDAZARL-UHFFFAOYSA-N- Summenformel
- C9H10O
- Durchschnittliche Molmasse
- 134,17 g/mol
- Monoisotopische Masse
- 134,07316494
Überblick
2-phenylpropanal is a member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.
Namen und Bezeichner
- Bevorzugter Name
- 2-Phenylpropanal
- IUPAC
- 2-phenylpropanal
- Lokaler Name
- Hydratropaldehyd
- Englischer Name
- 2-PHENYLPROPIONALDEHYDE
- Summenformel
- C9H10O
- Molmasse
- 134.18
Namen und Synonyme
2-Phenylpropanal2-PhenylpropionaldehydeHydratropaldehyde93-53-8Hydratropic aldehydeHyacinthalCumene aldehydeHydratropa aldehydeHydrotropic aldehyde2-Phenyl-1-propanalalpha-Phenylpropionaldehydealpha-Formylethylbenzene
Weitere Namen anzeigen
2-PHENYLPROPANOLFEMA 2886NSC 5231cumenealdehyde2-PHENYLPRPANAL
Aldehyd hydratropovyalpha-Methylphenylacetaldehydealpha-Methylbenzeneacetaldehyde2-phenylpropanaldehydealpha-Methyl-alpha-toluic aldehydeFEMA No. 2886DTXSID00526298JKX55PKZQ
Datenbank-Bezeichner
- CAS
93-53-8- PubChem CID
- 7146
- DTXSID
DTXSID0052629- ChEMBL
CHEMBL3730701- ChEBI
CHEBI:149463- UNII
- 8JKX55PKZQ
- EC Number
- 202-255-5
- Nikkaji
- J35.593C
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 103
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aldehydes
FragrancesFragrance Ingredient (2-Phenylpropionaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.998-1.006
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in glycerin
Soluble (in ethanol)
Boiling Point
92.00 to 94.00 °C. @ 12.00 mm Hg
202-205 °C
Refractive Index1.515-1.520
Physical Description
Liquid; [Alfa Aesar MSDS]
Colourless to pale yellow liquid; Intense, green, floral aroma reminiscent of hyacinth
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1680 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzeneacetaldehyde, .alpha.-methyl-
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Hydratropaldehyde (EC: 202-255-5)
2-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetaldehyde, .alpha.-methyl-: Environment tier I assessment
Hazards Summary
Decreased sperm counts in 14-day oral study of male rats at 75 and 250 mg/kg/day; [EPA - TSCATS] Causes coma in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 9-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
IFRA Fragrance Standards
2-Phenylpropionaldehyde
Benzeneacetaldehyde, α-methyl-; Hydratropaldehyde; α-Methylphenylacetaldehyde; α-Methyltolualdehyde; 2-Phenylpropanal; α-Phenylpropionaldehyde; (R)-2-Phenylpropionaldehyde; (S)-2-Phenylpropionaldehyde; Hydratropic aldehyde (commercial name)
IFRA_STD_075.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetaldehyde, .alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.029 [Products applied to the lips]
0.0087 [Products applied to the axillae]
0.096 [Products applied to the face/body using fingertips]
0.16 [Products related to fine fragrances]
0.041 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.041 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
OccurrenceReported found in microbially fermented tea and some varieties of mushrooms.
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