Grundinformationen
- Standard-SMILES
CCCCCCC(C(C)=O)C(=O)OCC- InChIKey
BRGRZPQESQKATK-UHFFFAOYSA-N- Summenformel
- C12H22O3
- Durchschnittliche Molmasse
- 214,3 g/mol
- Monoisotopische Masse
- 214,15689456
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-acetyloctanoate
- IUPAC
- ethyl 2-acetyloctanoate
- Lokaler Name
- Ethyl-2-acetyloctanoat
- Englischer Name
- Ethyl 2-acetylcaprylate
- Summenformel
- C12H22O3
- Molmasse
- 214.3
Namen und Synonyme
Ethyl 2-acetyloctanoateEthyl 2-acetylcaprylateOctanoic acid, 2-acetyl-, ethyl esterjasmin acetoacetaten-Hexylethyl acetaoacetateEthyl-2-hexyl acetoacetateEthyl-2-hexyl acetaoacetateEthyl alpha-hexylacetoacetaten-Hexylacetoacetic acid ethyl esterUNII-6C0M05YGSFEINECS 249-518-06C0M05YGSF
Weitere Namen anzeigen
JESSATEgelsone (IFF)JESSATE 05366, QUESTethyl2-acetyloctanoateethyl2-acetylcaprylateEthyl-2-acetyloctanoatN-HEXYLETHYLACETOACETATEETHYL-3-HEXYLACETOACETATE
BRN 1774721GELSONEDTXSID3051969FEMA NO. 44593-03-00-01269 (Beilstein Handbook Reference)ETHYL .ALPHA.-HEXYLACETOACETATEETHYL 2-N-HEXYL-2-ACETOACETATERefChem:138559
Datenbank-Bezeichner
- CAS
29214-60-6- PubChem CID
- 121790
- DTXSID
DTXSID3051969- UNII
- 6C0M05YGSF
- EC Number
- 249-518-0
- Nikkaji
- J60.804A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 199
Experimentelle und physikochemische Eigenschaften
Density0.934-0.940 (20 °C)
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point253-254 °C
Refractive Index1.430-1.440
Physical DescriptionClear colourless liquid; Fruity jasmine herbal waxy aroma
Physikochemische Eigenschaften
- Siedepunkt
- 149 °C · 149 °C / 25mmHg
- Dichte
- 0.94 · 0.94
- Brechungsindex
- 1.432 to · 1.4320 to 1.4360
- FEMA
- 4459 · 4459 | ETHYL 2-ACETYLOCTANOATE
- pka
- 11.89 · 11.89±0.59(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- A colourless slightly oily liquid.
- Geruch (Odor)
- 100 % · at 100.00 %. methyl dihydrojasmonate fruity jasmin waxy herbal
- Geruchsart
- floral
- JECFA Number
- 1958 · 1958
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- LogP
- 3.72 · 3.72
- CAS Datenbank
- 29214 · 29214-60-6(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · Octanoic acid, 2-acetyl-, ethyl ester (29214-60-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (1522 of 1522) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 1522 of 1522 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1522 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1522 of 1522 reports by companies.；There are 0 notifications provided by 0 of 1522 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 Information
Chemical: Octanoic acid, 2-acetyl-, ethyl ester
Octanoic acid, 2-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Regulatorische Informationen
Regulatory Information
Chemical: Octanoic acid, 2-acetyl-, ethyl ester
Octanoic acid, 2-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2918.30.9000
- RTECS-Nr.
- RH0352500
- Toxizität
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationOctanoic acid, 2-acetyl-, ethyl ester: ACTIVE
Anwendungen
OccurrenceHas apparently not been reported to occur in nature.
Darstellung
synthetischeBy the alkylation of ethyl acetoacetate with hexyl bromide or by any other suitable method. Uses: In public use since the 1950s. Use in fragrances in the USA amounts to approximately 10001b/yr.
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