Grundinformationen
- CAS
141-16-2- Standard-SMILES
CCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
XQPZQXTWYZAXAK-UHFFFAOYSA-N- Summenformel
- C14H26O2
- Durchschnittliche Molmasse
- 226,35 g/mol
- Monoisotopische Masse
- 226,19328007
Überblick
Citronellyl butyrate is a carboxylic ester.
Namen und Bezeichner
- Bevorzugter Name
- Citronellyl butyrate
- IUPAC
- 3,7-dimethyloct-6-enyl butanoate
- Lokaler Name
- Citronellylbutyrat
- Englischer Name
- CITRONELLYL BUTYRATE
- Summenformel
- C14H26O2
- Molmasse
- 226.35
Namen und Synonyme
Citronellyl butyrate141-16-23,7-dimethyloct-6-en-1-yl butanoateButanoic acid, 3,7-dimethyl-6-octen-1-yl esterButanoic acid, 3,7-dimethyl-6-octenyl esterFEMA No. 23123,7-Dimethyl-6-octen-1-yl butyrateButyric acid, 3,7-dimethyl-6-octenyl ester(1)-3,7-Dimethyloct-6-enyl butyrateDTXSID50474056-OCTEN-1-OL, 3,7-DIMETHYL-, BUTYRATEIY68QPD54V
Weitere Namen anzeigen
FEMA 2312NSC 46147RHODINYL BUTYRATECitronellylbutyratCitronellol butyrateCitronellyl butanoateAcid ester leMongrassNaturalrhodinol,butylated
NSC-46147DTXCID3027405RefChem:577481205-463-4278-467-7Citronellyl n-butyrate3,7-dimethyloct-6-enyl butanoate3,7-dimethyloct-6-en-1-yl butyrate
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 215
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Citronellyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.883
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether, most fixed oils, chloroform; insoluble in water
1 ml in 6 ml 80% alcohol gives clear soln (in ethanol)
Boiling Point
245.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.444-1.448
Physical Descriptioncolourless liquid/strong, fruity-rosy odour
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
This chemical does not meet GHS hazard criteria for 95.7% (1598 of 1669) of all reports.
Not Classified
Aggregated GHS information provided per 1669 reports by companies from 8 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3,7-dimethyl-6-octenyl ester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl butyrate (EC: 205-463-4)
Butanoic acid, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- RTECS-Nr.
- RH3430000
- risk_code
- 36/37/38
- Toxizität
- Both the oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972).
- hazard_code
- Xi
- safety_code
- 26-36
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
Anwendungen
OccurrenceReported in Ceylon citronella oil, orange juice, tomato, passion fruit and juice.
VerwendenCitronellyl butyrate is used in flavor compositions for imitation Apple, Banana, Cola, Honey, Pineapple, Plum, Prune, and in Rose and various floral types of flavor bases.
Darstellung
synthetischeBy direct esterification of citronellol with butyric acid under azeotropic conditions or by treatment with butyric anhydride (Gildemeister & Hoffman, 1966).
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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