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Cas Database

Name	Linalyl acetate	EINECS	204-116-4
CAS No.	115-95-7	Density	0.897 g/cm³
PSA	26.30000	LogP	3.24060
Solubility	499.8mg/L(25 oC)	Melting Point	85 ºC
Formula	C₁₂H₂₀O₂	Boiling Point	220 ºC at 760 mmHg
Molecular Weight	196.29	Flash Point	69.6 ºC
Transport Information	N/A	Appearance	clear colourless liquid
Safety	26-36-37	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	1,6-Octadien-3-ol,3,7-dimethyl-, acetate (8CI,9CI);1,5-Dimethyl-1-vinyl-4-hexenylacetate;3,7-Dimethyl-1,6-octadien-3-yl acetate;3-Acetoxy-3,7-dimethyl-1,6-octadiene;Acetic acid linalool ester;Bergamiol;Bergamol;Bergamot mint oil;NSC 2138;dl-Linalool acetate;	Article Data	62

Linalyl acetate Synthetic route

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 108-24-7
acetic anhydride

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With magnesium(II) perchlorate at 20℃; for 3h;	100%
With Tri-n-octylamine; dmap at 125℃; for 13 - 16h; Product distribution / selectivity; Heating / reflux;	95%
With chloro-trimethyl-silane for 0.166667h; Ambient temperature; neat or in dichloromethane solution;	90%

: 108-22-5
Isopropenyl acetate

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With Cp*2Sm(THF)2; cyclohexanone oxime acetate In toluene at 50℃; for 15h;	99%

: 123-35-3
7-methyl-3-methene-1,6-octadiene

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With hydrogenchloride; sodium acetate; triethylamine hydrochloride; copper(I) chloride In dichloromethane; water	84.5%

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

A: 115-95-7
linalool acetate

B: 3338-55-4
(Z)-ocimene

Conditions

Conditions	Yield
With chloro-trimethyl-silane; acetic anhydride In acetonitrile for 24h;	A 76% B 13%

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 108-24-7
acetic anhydride

A: 115-95-7
linalool acetate

B: 3338-55-4
(Z)-ocimene

Conditions

Conditions	Yield
With chloro-trimethyl-silane In acetonitrile for 24h;	A 76% B 13%

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 108-24-7
acetic anhydride

A: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

B: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With scandium tris(trifluoromethanesulfonate) at -20℃; for 2.5h;	A 8 % Spectr. B 68%
With scandium tris(trifluoromethanesulfonate) at -20℃; for 2.5h;	A 8% B 68%
With trimethylsilyl trifluoromethanesulfonate at -20 - 0℃; Product distribution;

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 62796-78-5
1-acetyl-2,3-dihydro-5,7-dinitroindole

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
In acetonitrile for 16h; UV-irradiation;	47%

: 110-86-1
pyridine

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: 108-24-7
acetic anhydride

: 115-95-7
linalool acetate

: 4490-10-2
geranyl chloride

: 127-08-2
potassium acetate

: 115-95-7
linalool acetate

: 78-70-6
3,7-dimethylocta-1,6-dien-3-ol

: benzylmagnesium chloride

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
Behandeln des Reaktionsprodukts mit Acetylchlorid;
Behandeln des Reaktionsprodukts mit Essigsaeureanhydrid;

Linalyl acetate Chemical Properties

Molecular Structure:

Molecular Formula: C₁₂H₂₀O₂
Molecular Weight: 196.286
IUPAC Name: 3,7-Dimethylocta-1,6-dien-3-yl acetate
Synonyms of Linalyl acetate (CASNO.115-95-7): 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate ; 3,7-Dimethyl-1,6-octadien-3-ol acetate ; 3,7-Dimethyl-1,6-octadien-3-yl acetate ; AI3-00941 ; Acetic acid linalool ester ; Bergamiol ; Bergamol ; Bergamot mint oil ; EINECS 204-116-4 ; EINECS 254-806-4 ; Ex bois de rose (synthetic) ; FEMA No. 2636 ; HSDB 644 ; Licareol acetate ; Linalol acetate ; Linalool acetate ; Linalyl acetate (natural) ; Lynalyl acetate ; NSC 2138 ; (1)-1,5-Dimethyl-1-vinylhex-4-enyl acetate ; 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate ; Dehydrolinalool, acetate
CAS NO: 115-95-7
Classification Code: Skin / Eye Irritant
Melting point: 85°C
Index of Refraction: 1.452
Molar Refractivity: 59 cm³
Molar Volume: 218.6 cm³
Surface Tension: 27.7 dyne/cm
Density: 0.897 g/cm³
Flash Point: 69.6 °C
Enthalpy of Vaporization: 45.64 kJ/mol
Boiling Point: 220 °C at 760 mmHg
Vapour Pressure: 0.116 mmHg at 25°C

Linalyl acetate Uses

Linalyl acetate (CASNO.115-95-7) is one of the principal components of the essential oils of lavender and bergamot. It is the acetate ester of linalool, and the two often occur in conjunction. It is sometimes used as an adulterant in essential oils to make them more marketable.

Linalyl acetate Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	12gm/kg (12000mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Toksikologicheskii Vestnik. Vol. (5), Pg. 41, 1994.
rat	LD50	oral	13934mg/kg (13934mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Toksikologicheskii Vestnik. Vol. (5), Pg. 41, 1994.

Linalyl acetate Consensus Reports

Reported in EPA TSCA Inventory.

Linalyl acetate Safety Profile

Safety Information of Linalyl acetate (CASNO.115-95-7):
Hazard Codes: Xi
Risk Statements: 36/37/38-38
Safety Statements: 26-36-37
WGK Germany: 1
RTECS: RG5910000
Mildly toxic by ingestion. A severe skin irritant. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Linalyl acetate Specification

First Aid Measures of Linalyl acetate (CASNO.115-95-7):
Eyes:Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.
Skin:Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:Get medical aid. Wash mouth out with water.
Inhalation:Remove from exposure and move to fresh air immediately.
Storage of Linalyl acetate (CASNO.115-95-7):
Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.

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