Grundinformationen
- CAS
78-35-3- Standard-SMILES
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C- InChIKey
JZIARAQCPRDGAC-UHFFFAOYSA-N- Summenformel
- C14H24O2
- Durchschnittliche Molmasse
- 224,34 g/mol
- Monoisotopische Masse
- 224,17763
Überblick
Linalyl isobutyrate is a monoterpenoid.
Namen und Bezeichner
- Bevorzugter Name
- Linalyl isobutyrate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
- Lokaler Name
- 1,5-Dimethyl-1-vinylhex-4-enylisobutyrat
- Englischer Name
- LINALYL ISOBUTYRATE
- Summenformel
- C14H24O2
- Molmasse
- 224.34
Namen und Synonyme
Linalyl isobutyrate78-35-3Linalool isobutyrateIsobutyric acid, linalyl esterFEMA No. 26401,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate3,7-Dimethyl-1,6-octadien-3-yl isobutyrateDTXSID6047490ISOBUTYRIC ACID, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ESTERPropanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl esterNSC-461458867Y4G46L
Weitere Namen anzeigen
FEMA 2640LINALYLISOBUTYRATlinaloolisobutyrateisobutyric acidesterLinalyl acetate isobutyrateisobutyricacid,linalylesterLinalyl Isobutyrate 6170501
DTXCID4027490Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterRefChem:487696201-108-2305-132-5Linalyl 2-methylpropanoate3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoateLinalool, isobutyrate
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 272
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (Linalyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.882-0.888
Flavoring AgentsEU Flavoring substances
Solubility
10 mg/L @ 20 °C (exp)
insoluble in water; miscible with alcohol and ether
1 ml in 3 ml 80% alcohol (in ethanol)
Boiling Point
228.00 to 230.00 °C. @ 760.00 mm Hg
230 °C
Melting Point< 25 °C
Refractive Index1.446-1.451
Physical Description
Solid
colourless to slightly yellow liquid with a sweet, fresh, rosy odour
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 17.1% (276 of 1615) of reports.
H411 (82.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1615 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenylester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate (EC: 201-108-2)
Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of linalool: Human health tier II assessment
Hazard Classes and CategoriesAquatic Chronic 2 (82.9%)
Sicherheitsdaten
- tsca
- TSCA listed
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester: ACTIVE
Anwendungen
BeschreibungLinalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
OccurrenceReported found in the essential oil of Ceylon cinnamon and in lavender oil; a dextrorotatory form has been reported in the oil from leaves of Agathosoma gnidioides and sour cherry.
VerwendenLinalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.
Darstellung
synthetischeBy esterification of linalool with isobutyric anhydride.
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