Linalyl butyrate
Basic information
- CAS
78-36-4- Standard SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CCC- InChIKey
FHLGUOHLUFIAAA-UHFFFAOYSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Overview
Linalyl butyrate is a monoterpenoid.
Names & identifiers
- Preferred name
- Linalyl butyrate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl butanoate
- English name
- LINALYL BUTYRATE
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
Linalyl butyrate78-36-4Linalyl butanoate3,7-dimethylocta-1,6-dien-3-yl butanoateFEMA No. 2639BUTANOIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXENYL ESTER3,7-Dimethyl-1,6-octadien-3-yl butyrateButyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate7K9F6ZOH3SButanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterDTXSID20861635
Show more names
FEMA 2639NSC 46144LinalylbutyratLILYL BUTYRATELINALYLn-BUTYRATELinalool butyrateLinallyl butyrateLinalyl Butyrate >
NSC-46144RefChem:153479DTXCID70810532201-109-83,7-Dimethylocta-1,6-dien-3-yl butyrateButyric acid, linalyl ester1,5-Dimethyl-1-vinyl-4-hexenyl butyrateUNII-7K9F6ZOH3S
Database identifiers
- CAS
78-36-4- PubChem CID
- 62321
- DTXSID
DTXSID20861635- ChEBI
CHEBI:171782- UNII
- 7K9F6ZOH3S
- EC Number
- 201-109-8
- Nikkaji
- J183.076G
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Linalyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.905
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohols and oils, slightly soluble in water
1 ml in 3 ml 80% alcohol (in ethanol)
Boiling Point
220.00 to 222.00 °C. @ 760.00 mm Hg
232 °C
Refractive Index1.451-1.456
Physical Description
Liquid
colourless or yellowish liquid with a heavy-fruity, sweet, pear-like odour
Physicochemical properties
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 86.9% (273 of 314) of all reports.
H411 (12.7%): 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 314 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic 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 CategoriesAquatic Chronic 2 (12.7%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2915.60.5000
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H411
- Hazard Classifications
- Aquatic Chronic 2
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester: ACTIVE
Applications
DescriptionLinalyl butyrate has a fruity note with a bergamot-like undertone. The flavor reminiscent of certain types of honey on dilution. It is moderately stable.
OccurrenceReported found in the oil of Artemisia porrecta var. coerulea, lavender oil and kumquat peel oil.
UsesLinalyl butyrate finds use in perfume compositions mainly for Lavender notes in Colognes (Citrus-colognes), Fougères, and in many types of Lilac, Muguet, Cassie, Peony and other floral bases. It is furthermore used in flavor compositions for imitation Banana, Butter, Grape, Honey, Loganberry, Melon, Peach, Pear, Pineapple, Plum, and in Caramel flavors, Citrus blends, fruit complexes, Spice blends, Nut flavors, Rose or other floral types, etc. The concentration is normally low, about 0.1 up to 15 ppm in the finished product.
Preparation methods
PreparationAnalogous to that of geranyl butyrate.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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