Linalyl acetate supplier | CasNO.115-95-7

Name
Linalyl acetate
EINECS 204-116-4
CAS No. 115-95-7
Article Data62
CAS DataBase
Density 0.897 g/cm³
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
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;
PSA 26.30000
LogP 3.24060

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%

...Expand

: 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;

...Expand

: 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

...Expand

: 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;

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

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With diethyl ether; alkyl magnesium chloride durch Einw. von Essigsaeureanhydrid oder Acetylchlorid auf die entstehende Verbindung; acetate of l-linalool;

: 471-10-3
linalyl chloride

: 127-08-2
potassium acetate

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With acetic anhydride; toluene at 120℃; unter Zusatz von Kupfer-Pulver, Kupfer(I)-chlorid und Kaliumjodid;

: 29171-21-9
3,7-dimethyloct-6-en-1-yn-3-yl acetate

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With Lindlar's catalyst; hexane Hydrogenation;

: 126-91-0
linalool

: 127-09-3
sodium acetate

: 108-24-7
acetic anhydride

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
at 119℃; unter gleichzeitiger azeotroper Destillation der freiwerdenden Essigsaeure mit Toluol oder Xylol;

...Expand

: 29171-21-9
3,7-dimethyloct-6-en-1-yn-3-yl acetate

A: 50373-60-9
dihydrolinalool acetate

B: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With hydrogen; Lindlar's catalyst In octane at 20℃; under 760 Torr; Product distribution; other solvents (ethanol, acetic acid), other catalyst (2.8percent Pd/C); dependence of reaction rate;
With hydrogen; sodium carbonate; Pd-BaSO4 In water; isopropyl alcohol at 30℃; under 760 - 15200 Torr; Product distribution; other Pd catalysts tested, presence CdSO4 tested;	A n/a B 98 % Chromat.

: 78055-70-6
trimethyl[(E)-3,7-dimethylocta-2,6-dienyl]silane

: 64-19-7
acetic acid

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

B: 106-24-1
Geraniol

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

D: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With tetraethylammonium tosylate In acetonitrile electrolysis, undivided cell, carbon rod electrodes; Yield given. Yields of byproduct given;

...Expand

: 126-91-0
linalool

alkyl magnesium chloride: alkyl magnesium chloride

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
gibt eine Chlormagnesiumverbindung, die mit Essigsaeureanhydrid oder Acetylchlorid;

: 108-24-7
acetic anhydride

linalool sodium: linalool sodium

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
Destillation des Reaktionsproduktes im Vakuum; acetate of l-linalool;

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

: 64-19-7
acetic acid

A: 115-95-7
linalool acetate

B geranyl acetate,neryl acetate and terpinyl acetate: geranyl acetate,neryl acetate and terpinyl acetate

Conditions

Conditions	Yield
With anorganic acid acetate of l-linalool;
With anorganic acid acetate of l-linalool;

...Expand

: 29171-20-8
3,7-dimethyloct-6-en-1-yn-3-ol

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phosphoric acid 2: Lindlar-catalyst; hexane / Hydrogenation View Scheme

: 6138-90-5
geranyl bromide

A: 115-95-7
linalool acetate

B: 16409-44-2
3,7-dimethylocta-2,6-dien-1-yl ethanoate

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 1.5h; Inert atmosphere; Darkness;

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

: 64-19-7
acetic acid

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
at 59.84℃; for 3h;

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

: 111-55-7
ethylene glycol diacetate

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With Candida antarctica lipase B immobilized on a macroporous acrylic resin at 40℃; for 72h; Green chemistry; Enzymatic reaction;

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

: 3249-50-1
1-propenyl acetate

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With phosphoric acid dioctyl ester; zinc(II) chloride at 80℃; under 760.051 Torr; for 5h;

: 108-05-4
vinyl acetate

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

: 115-95-7
linalool acetate

Conditions

Conditions	Yield
With phosphoric acid dibenzyl ester; zinc(II) chloride at 20 - 60℃; under 760.051 Torr; for 2h;

: 1450-14-2
1,1,1,2,2,2-hexamethyldisilane

: 115-95-7
linalool acetate

: 80399-43-5
geranyltrimethylsilane

Conditions

Conditions	Yield
lithium chloride; bis(dibenzylideneacetone)-palladium(0) In N,N-dimethyl-formamide at 100℃; for 40h; silylation;	97%

: 115-95-7
linalool acetate

: 41610-76-8
1-(3,4-epoxy-4-methylpentyl)-1-methylallyl acetate

Conditions

Conditions	Yield
With pyridine; dihydrogen peroxide; methyltrioxorhenium(VII) In dichloromethane; water at -0.15℃; for 1.5h;	96%
With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid In dichloromethane for 14h; Ambient temperature;	92%
With CoCl2*bis((4,5-dihydro-4-isopropyl)-oxazol-2-yl)methane; oxygen; isobutyraldehyde In acetonitrile Ambient temperature;	92%

: 115-95-7
linalool acetate

: 99613-49-7
(E)-1-Iodo-3,7-dimethyl-octa-2,6-diene

Conditions

Conditions	Yield
With iodine; triphenylphosphine In dichloromethane at 20℃; for 13h;	94%

: 115-95-7
linalool acetate

: 79421-89-9
6-chloro-7-methylene-3-methyl-1-octen-3-yl acetate

Conditions

Conditions	Yield
With sodium chloride In dichloromethane; water for 4h; Ambient temperature; electrolysis by using Pt foils at constant current (50 mA);	92%
With hypochlorous anhydride In tetrachloromethane; diethyl ether for 0.25h; Ambient temperature;	90%
With chlorine In pentane at 35℃; for 0.666667h;	88%

: 64-17-5
ethanol

: 115-95-7
linalool acetate

: 201230-82-2
carbon monoxide

: 99722-93-7
ethyl 4,8-dimethyl-(3E)-3,7-nonadienoate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; triphenylphosphine; sodium bromide at 50℃; under 22065.2 Torr; for 20h; further reagents and further catalysts;	90%

...Expand

: 115-95-7
linalool acetate

: 108-59-8
malonic acid dimethyl ester

: 60729-63-7
Methyl 2-methoxycarbonyl-3,7-dimethyl-3-vinyloct-6-enoate

Conditions

Conditions	Yield
With triphenyl phosphite; sodium hydride; chloro(1,5-cyclooctadiene)iridium(I) dimer In tetrahydrofuran for 18h; Ambient temperature;	88%
With triphenyl phosphite; chloro(1,5-cyclooctadiene)iridium(I) dimer; sodium hydride 1.) THF, 2.) THF, RT, 16 h; Yield given. Multistep reaction;

: 115-95-7
linalool acetate

Li(CH3SOCH2Cutert-C4H9): Li(CH3SOCH2Cutert-C4H9)

: 107442-39-7
(6E)-2,6,9,9-tetramethyl-2,6-decadiene

Conditions

Conditions	Yield
In tetrahydrofuran at -20 - 0℃; for 2.5h;	88%

: 4410-99-5
2-mercaptophenylethane

: 115-95-7
linalool acetate

: acetic acid 3-isopropyl-1-methyl-2-phenethylsulfanylmethyl-cyclopentyl ester

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile) In benzene Heating;	87%

: 115-95-7
linalool acetate

: 105-53-3
diethyl malonate

: 99372-02-8
2-(1,5-Dimethyl-1-vinyl-hex-4-enyl)-malonic acid diethyl ester

Conditions

Conditions	Yield
With triphenyl phosphite; sodium hydride; chloro(1,5-cyclooctadiene)iridium(I) dimer In tetrahydrofuran for 18h; Ambient temperature;	85%
With triphenyl phosphite; chloro(1,5-cyclooctadiene)iridium(I) dimer; sodium hydride 1.) THF, 2.) THF, RT, 16 h; Yield given. Multistep reaction;

: 115-95-7
linalool acetate

Li(CH3SOCH2CuCH3): Li(CH3SOCH2CuCH3)

: 1690-45-5
(6E)-2,6-dimethyl-2,6-nonadiene

Conditions

Conditions	Yield
In tetrahydrofuran at 0℃; for 2h;	85%

: 115-95-7
linalool acetate

: 824-79-3
sodium 4-methylbenzenesulfinate

: 83110-46-7
3,7-dimethyl-1-(p-tolylsulfonyl)-2,6-octadiene

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran; methanol Ambient temperature;	84%

: 115-95-7
linalool acetate

: 873-55-2
sodium benzenesulfonate

: 60622-52-8
3,7-dimethyl-2,6-octadienyl phenyl sulfone

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran; methanol at 20℃; for 15h;	84%

: 115-95-7
linalool acetate

: 103583-53-5
Acetic acid 1-methyl-1-vinyl-hex-4-ynyl ester

Conditions

Conditions	Yield
With sodium nitrite In water; acetic acid 1.) 0 deg C 2.) 60 deg C, 0.5 h;	80%

: 115-95-7
linalool acetate

A: 79421-89-9
6-chloro-7-methylene-3-methyl-1-octen-3-yl acetate

B: Acetic acid 4,5-dichloro-1,5-dimethyl-1-vinyl-hexyl ester

Conditions

Conditions	Yield
With pyridine; sulfuryl dichloride In dichloromethane at -60℃;	A 79% B n/a

: 115-95-7
linalool acetate

: 824-79-3
sodium 4-methylbenzenesulfinate

A: 72863-23-1
3,7-dimethyl-3-(p-tolylsulfonyl)-1,6-octadiene

B: 83110-46-7
3,7-dimethyl-1-(p-tolylsulfonyl)-2,6-octadiene

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran; methanol at 0℃; for 3.5h;	A 78% B 9%

...Expand

: 115-95-7
linalool acetate

: 25932-11-0
benzenesulfinic acid sodium dihydrate

: 60622-52-8
3,7-dimethyl-2,6-octadienyl phenyl sulfone

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 70℃; for 3h;	76%

: 115-95-7
linalool acetate

: 137679-08-4
3-nitro-6-acetoxy-2,6-dimethylocta-1,7-diene

Conditions

Conditions	Yield
With acetic acid; sodium nitrite at 15 - 25℃; for 2h;	76%

: 110-89-4
piperidine

: 115-95-7
linalool acetate

: 1-(1,5-dimethyl-1-vinyl-hex-4-enyl)-piperidine

Conditions

Conditions	Yield
With triphenyl phosphite; bis(1,5-cyclooctadiene)diiridium(I) dichloride In ethanol for 4h; Heating;	76%

: 115-95-7
linalool acetate

: 75-05-8
acetonitrile

: 94597-74-7
(E)-N‐(3,7-dimethylocta‐2,6‐dien‐1‐yl)acetamide

Conditions

Conditions	Yield
With acetic acid; CoCl2 at 80℃;	73%

: 115-95-7
linalool acetate

: 70494-54-1
6-Acetoxy-2,6-dimethyl-octa-2(E),7-dienol

Conditions

Conditions	Yield
With selenium(IV) oxide In ethanol at 80℃; for 2h;	72%
Multi-step reaction with 3 steps 1: 2.) Et3N / 1.) CH2Cl2, -20 deg C, 10 min; 2.) DMF, 60 deg C, 20h 2: NaIO4 / methanol; H2O / 20 h / 20 °C 3: (MeO)3P / methanol / 48 h / 20 °C View Scheme

: 115-95-7
linalool acetate

: 67-68-5
dimethyl sulfoxide

: dimethyl (6-acetoxy-2,6-dimethyl-1,7-octadien-3-yl)sulfonium perchlorate

Conditions

Conditions	Yield
With lithium perchlorate; trifluoroacetic anhydride In dichloromethane at -10℃; for 1h;	65%

: 115-95-7
linalool acetate

: 153073-81-5
3-methyl-6-oxohex-1-en-3-yl acetate

Conditions

Conditions	Yield
Stage #1: linalool acetate With 3-chloro-benzenecarboperoxoic acid at 0℃; Stage #2: With periodic acid In tetrahydrofuran; water	65%

: 115-95-7
linalool acetate

: 124-38-9
carbon dioxide

: 100052-75-3
3,7-dimethyl-1,6-octadiene-3-carboxylic acid

Conditions

Conditions	Yield
With nickel(II) bromide dimethoxyethane; 2,2':6',2'':6'',2'''-quaterpyridine; sodium carbonate; zinc at 40℃; under 760.051 Torr; for 16h; Schlenk technique;	54%

: 115-95-7
linalool acetate

A: 41610-76-8
1-(3,4-epoxy-4-methylpentyl)-1-methylallyl acetate

B: 83676-47-5
1,2-epoxy-3,7-dimethyl-6-octene-3-yl acetate

Conditions

Conditions	Yield
With dihydrogen peroxide In ethanol at 0℃; for 15.0833h; Inert atmosphere; Irradiation;	A 50% B 20%
With dihydrogen peroxide; Amberlite IRA 900; PW4O24[(C4H9)4N]3 In acetonitrile at 38℃; for 24h; Epoxidation;
With [(n-C6H13)4N]3[PO4[WO(O2)2]4]; dihydrogen peroxide In water; acetonitrile at 80℃; for 6h; Catalytic behavior; Reagent/catalyst;
With 7C16H36N(1+)3H(1+)2H2O*(Mn2PW9O34)2(10-); dihydrogen peroxide In water; acetonitrile at 80℃; for 6h; Catalytic behavior;

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.

Product Name

Linalyl acetate

Synthetic route

Linalyl acetate Chemical Properties

Linalyl acetate Uses

Linalyl acetate Toxicity Data With Reference

Linalyl acetate Consensus Reports

Linalyl acetate Safety Profile

Linalyl acetate Specification

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