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2-Benzylidenheptanal
AMYL CINNAMIC ALDEHYDE · AMYL CINNAMAL · Jasminaldehyde · Amylcinnamaldehyde · FEMA 2061 · α-Amylcinnamaldehyde · α-Amyl-β-phenylacrolein · ALPHA-PENTYLCINNAMALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 122-40-7 |
|---|---|
| Summenformel | C14H18O |
| Durchschnittliche Molmasse | 202,29 g/mol |
| Monoisotopische Masse | 202,1357652 g/mol |
| SMILES | CCCCCC(C=O)=Cc1ccccc1 |
| InChIKey | HMKKIXGYKWDQSV-UHFFFAOYSA-N |
| PubChem CID | 31209 |
| ChEMBL | CHEMBL3183519 |
| ChEBI | CHEBI:196097 |
| EC No. | 204-541-5 |
| DTXSID | DTXSID8029157 |
| Lokaler Name | 2-Benzylidenheptanal |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 199 |
| Kosmetika | Cosmetics ingredient -> BaseFlavorFragranceOther (Specify)Masking |
| Duftstoffe | Fragrance substance (alpha-Amyl cinnamic aldehyde) -> IFRA amendment 49Fragrance Ingredient (alpha-Amylcinnamaldehyde) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 4.70 |
| Geruch | Jasmine-like odor |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.9711 g/cu cm at 20 °C0.962-0.9690.97 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | Clear, yellow, oily liquid |
| Löslichkeit | Soluble in acetone, carbon tetrachlorideSoluble in 6 volumes of 80% alcoholInsoluble in watermiscible (in ethanol)Soluble in alcohol and perfume materials. Insoluble in water.181.69mg/L at 25℃ |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 284 °C284-287 °C287-290 °C(lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Schmelzpunkt | 80°C |
| Dampfdruck | 0.133Pa at 25℃ |
| Brechungsindex | n20/D 1.557(lit.) |
| FEMA | 2061 | ALPHA-AMYLCINNAMALDEHYDE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | liquid |
| Farbe | Pale-yellow oil or liquid |
| Geruch | floral jasmine odor |
| Biologische Quelle | synthetic |
| Geruchsart | floral |
| JECFA Number | 685 |
| Henry-Konstante | 1.3×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+ |
| InChIKey | HMKKIXGYKWDQSV-SDNWHVSQSA-N |
| SMILES | [H]C(/C(CCCCC)=C/C1=CC=CC=C1)=O |
| LogP (Verteilungskoeffizient) | 2.498 at 25℃ |
| CAS Datenbank | 122-40-7(CAS DataBase Reference) |
| NIST chemische Informationen | Heptanal, 2-(phenylmethylene)-(122-40-7) |
| EPA chemische Informationen | 2-(Phenylmethylene)heptanal (122-40-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2175) of reports.WarningH317 (94.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2175 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Heptanal, 2-(phenylmethylene)-Hazard Traits - Fragrance AllergenRegulation (EC) No 1831/2003 (amended)Heptanal, 2-(phenylmethylene)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanal, 2-(phenylmethylene)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: No longer Valid Update: 21-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20550Amyl Cinnamal: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Cinnamic aldehydes: Environment tier II assessment |
| TSCA-Anforderungen | Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 9/30/91Reporting date: 11/27/91.Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Heptanal, 2-(phenylmethylene)- is included on this list. Effective date: 9/30/91Sunset date: 6/30/98. |
| Peroxide Forming Chemical | alpha-AmylcinnamaldehydeD*: Other compounds that may form peroxidesBretherick'sNo peroxide incident data available, however this chemical is prone to spontaneious oxidative heating upon exposure to air. See Bretherick's. |
Anwendungen & Verwendung
Beschreibung
Amylcinnamic aldehyde is an oxidation product of amylcinnamic alcohol, one component of the "fragrance mix" and can be found as a sensitizer in cases of contact dermatitis in bakers.
Occurrence
Reported found in black tea and soybean
Verwenden
amyl cinnamal is used as a fragrance. Although it is naturally occurring in some plants, it is most often synthetically derived when used in cosmetic products.
Herstellung & Synthese
synthetische
By condensation of n-amyl aldehyde with cinnamic aldehyde. This method of condensation of aromatic aldehydes with aliphatic aldehydes has the maximum yield in α-amylcinnamic aldehyde with little formation of the inferior homologs. The methyl, ethyl and propyl amylcinnamic aldehyde analogs exhibit a characteristic scent.