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| CAS No.: | 115-95-7 |
|---|---|
| Name: | Linalyl acetate |
| Molecular Structure: | |
|
|
|
| Formula: | C12H20O2 |
| Molecular Weight: | 196.29 |
| 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; |
| EINECS: | 204-116-4 |
| Density: | 0.897 g/cm3 |
| Melting Point: | 85 ºC |
| Boiling Point: | 220 ºC at 760 mmHg |
| Flash Point: | 69.6 ºC |
| Solubility: | 499.8mg/L(25 oC) |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37 |
| PSA: | 26.30000 |
| LogP: | 3.24060 |
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| 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% |
| Conditions | Yield |
|---|---|
| With Cp*2Sm(THF)2; cyclohexanone oxime acetate In toluene at 50℃; for 15h; | 99% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium acetate; triethylamine hydrochloride; copper(I) chloride In dichloromethane; water | 84.5% |
| 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 | 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 | 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 | 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
| Conditions | Yield |
|---|---|
| Behandeln des Reaktionsprodukts mit Acetylchlorid; | |
| Behandeln des Reaktionsprodukts mit Essigsaeureanhydrid; |
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Chemistry
Molecular Structure:
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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
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.
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
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.
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.