ChemicalBook CAS DataBase List 115-95-7

115-95-7

Name	Linalyl acetate
CAS	115-95-7
EINECS(EC#)	204-116-4
Molecular Formula	C12H20O2
MDL Number	MFCD00008907
Molecular Weight	196.29
MOL File	115-95-7.mol

Synonyms

1,5-DIMETHYL-1-VINYL-4-HEXENYLACETATE 3,7-DIMETHYL-1,6-OCTADIEN-3-OL ACETATE 3,7-DIMETHYL-1,6-OCTADIEN-3-YL ACETATE 3-ACETOXY-3,7-DIMETHYL-1,6-OCTADIENE ACETIC ACID-LINALYL ESTER FEMA 2636 LAVANDEX(R) LICAREOL ACETATE LINALOOL ACETATE LINALYL ACETATE LINALYL ACETATE EX-BOIS DE ROSE 1,6-Octadien-3-ol,3,7-dimethyl-,acetate 6-octadien-3-ol,3,7-dimethyl-acetate Acetic acid linalool ester aceticacidlinaloolester Bergamiol Bergamol Bergamot mint oil bergamotmintoil exboisderose(synthetic)

Chemical Properties

Appearance	CLEAR COLOURLESS LIQUID
Melting point	85°C
Boiling point	220 °C(lit.)
density	0.901 g/mL at 25 °C(lit.)
vapor density	6.8 (vs air)
vapor pressure	0.1 mm Hg ( 20 °C)
FEMA	2636
refractive index	n20/D 1.453(lit.)
Fp	194 °F
storage temp.	2-8°C
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Liquid
color	Clear colorless
Odor	at 100.00 %. sweet green citrus bergamot lavender woody
biological source	synthetic
Odor Type	herbal
Optical Rotation	(S)-：-9.4520
Water Solubility	499.8mg/L(25 ºC)
JECFA Number	359
Merck	5496
BRN	1724500
Henry's Law Constant	1.8×10^-2 mol/(m³Pa) at 25℃, Dupeux et al. (2022)
Major Application	cleaning products cosmetics flavors and fragrances food and beverages personal care
Cosmetics Ingredients Functions	FRAGRANCE
InChI	1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
Contact allergens	Structurally close to linalool, linalyl acetate is the main component of lavender oil and is commonly used in fragrances and toiletries, and in household cleaners and detergents as well. By autoxidation, it leads mainly to hydroperoxides, with a high sensitizing potent. less more
InChIKey	UWKAYLJWKGQEPM-LBPRGKRZSA-N
SMILES	C\C(C)=C\CCC(C)(OC(C)=O)C=C
LogP	3.9 at 25℃
CAS DataBase Reference	115-95-7(CAS DataBase Reference)
NIST Chemistry Reference	1,6-Octadien-3-ol, 3,7-dimethyl-, acetate(115-95-7)
EPA Substance Registry System	115-95-7(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H317-H319
Precautionary statements	P261-P264-P272-P280-P302+P352-P305+P351+P338
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . R38:Irritating to the skin. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S37:Wear suitable gloves . less more
RIDADR	NA 1993 / PGIII
WGK Germany	1
RTECS	RG5910000
TSCA	TSCA listed
REACH Registrations	Active
HS Code	29153900
Storage Class	10 - Combustible liquids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 Skin Sens. 1B
Hazardous Substances Data	115-95-7(Hazardous Substances Data)
Toxicity	LD50 orally in Rabbit: 13934 mg/kg less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

CLEAR COLOURLESS LIQUID

Uses

In perfumery.

Occurrence

Reported found in the essential oils of bergamot, lavender, clary sage and lavandin; also identified among the constituents of the essential oils of Salvia officinalis, petitgrain, sassafras, neroli, lemon, Italian lime, jasmine, Mentha citrata, Mentha aquatica, Thymus mastichina, etc; also reported in abundant quantities in the essential oil from flowers, leaves and stems of Tagetes patula, in the distillate from leaves of Citrus aurantifolia from India, and in the essential oil of Mentha arvensis. Also reported found in citrus peel oils and juices, berries, peach, celery, tomato, cinnamon, clove, nutmeg, pepper, thymus, grape wines, avocado, mushroom, marjoram, mango, cardamom, coriander, gin, origanum, lovage, laurel, myrtle leaf, rosemary, sage and mastic gum oil.

Definition

ChEBI: 3,7-dimethylocta-1,6-dien-3-yl acetate is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It is functionally related to a linalool.

Preparation

Linalyl acetate is synthesized by two methods:
1) Esterification of linalool requires special reaction conditions since it tends to undergo dehydration and cyclization as it is an unsaturated tertiary alcohol. These reactions can be avoided as follows: esterification with ketene in the presence of an acidic esterification catalyst below 30 °C results in the formation of linalyl acetate without any by-products. Esterification can be achieved in good yield, with boiling acetic anhydride, whereby the acetic acid is distilled off as it is formed; a large excess of acetic anhydride must be maintained by continuous addition of anhydride to the still vessel. Highly pure linalyl acetate can be obtained by transesterification of tert-butyl acetate with linalool in the presence of sodium methylate and by continuous removal of the tert-butanol formed in the process.
2) Dehydrolinalool, obtained by ethynylation of 6-methyl-5-hepten-2-one, can be converted into dehydrolinalyl acetatewith acetic anhydride in the presence of an acidic esterification catalyst. Partial hydrogenation of the triple bond to linalyl acetate can be carried out with, for example, palladium catalysts deactivated with lead.

Aroma threshold values

Detection: 1 ppm

Taste threshold values

Taste characteristics at 5 ppm: floral, green, waxy, terpy, citrus, herbal and spicy nuances.

General Description

Linalyl acetate is a monoterpene ester mainly found in lavandula essential oil. It is used as a flavoring agent in food industries, as well as a preservative additive in cosmetics and fragrances such as soaps, colognes, perfumes, and skin lotions.

Synthesis

Normally prepared by direct acetylation of linalool; another method starts from myrcene hydrochloride, anhydrous sodium acetate and acetate anhydride in the presence of a catalyst; all synthetic methods tend to avoid the simultaneous formation (because of isomerization) of terpenyl and geranyl acetate.

storage

Store at -20°C

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

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115-95-7

Chemical Properties

Safety Data

Raw materials And Preparation Products

Raw materials

Preparation Products

Hazard Information

Chemical Properties

Uses

Occurrence

Definition

Preparation

Aroma threshold values

Taste threshold values

General Description

Synthesis

storage

Material Safety Data Sheet(MSDS)

Questions And Answer

Description

Reference

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Related Products