Basic information
- CAS
10024-64-3- Standard SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CCCCCCC- InChIKey
OJKMRECJBIPPRG-UHFFFAOYSA-N- Molecular formula
- C18H32O2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.24023026
Overview
Linalyl caprylate is a monoterpenoid.
Names & identifiers
- Preferred name
- Linalyl octanoate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl octanoate
- English name
- LINALYL CAPRYLATE
- Molecular formula
- C18H32O2
- Molecular weight
- 280.45
Names & synonyms
Linalyl octanoateLinalyl caprylate3,7-dimethylocta-1,6-dien-3-yl octanoateLinalyl octoateOctanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterOctanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterUNII-9004S7D8YV1,5-Dimethyl-1-vinyl-4-hexenyl octanoateOctanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester1-Ethenyl-1,5-dimethyl-4-hexenyl octanoate9004S7D8YVEINECS 233-026-8
Show more names
FEMA NO. 2644LINALYL OCTANOATE [FHFI]DTXSID108641901,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, OCTANOATERefChem:153483DTXCID50812736233-026-8OJKMRECJBIPPRG-UHFFFAOYSA-N
Database identifiers
- CAS
10024-64-3- PubChem CID
- 61435
- DTXSID
DTXSID10864190- ChEBI
CHEBI:170097- UNII
- 9004S7D8YV
- EC Number
- 233-026-8
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.877-0.883
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point264 °C
Refractive Index1.454-1.460
Physical Description
Liquid
colourless, oily liquid
Physicochemical properties
- Boiling point
- 334.7 · 334.7±11.0 °C(Predicted)
- Density
- 0.882 · 0.882±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.116 · 09.116 | Linalyl octanoate
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (281 of 281) of all reports.
Not Classified
Aggregated GHS information provided per 281 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
Octanoic acid, 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 CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
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 InformationOctanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester: ACTIVE
Applications
DescriptionLinalyl octanoate has a dry, fruity, herbaceous odor and a sweet apricot and plum-like taste with a perfumey note. May be synthesized by esterification of linalool with n-octanoic acid under azeotropic conditions; also by hydrogenation of dehydrolinalyl octanoate.
OccurrenceReported found in lemongrass.
UsesLinalyl octanoate is occasionally used in Lavender, Rose and Citrus compositions in perfumery. It is also used in Apple, Pineapple and Honey imitations, Citrus complexes and various Citrus modifications.
Preparation methods
PreparationBy esterification of linalool with n-octanoic acid under azeotropic conditions; also by hydrogenation of dehydrolinalyl octanoate.
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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