Linalyl acetate

Linalyl acetate^[1]
Names
	IUPAC name 3,7-Dimethylocta-1,6-dien-3-yl acetate
	Other names Bergamiol; Bergamol; Linalool acetate
Identifiers
CAS Number	115-95-7 ;
3D model (JSmol)	Interactive image;
ChEBI	CHEBI:6469 ;
ChEMBL	ChEMBL502773 ;
ChemSpider	13850082 ;
ECHA InfoCard	100.003.743
PubChem CID	8294;
UNII	5K47SSQ51G ;
CompTox Dashboard (EPA)	DTXSID7026946 ;
	InChI InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 Key: UWKAYLJWKGQEPM-UHFFFAOYSA-N ; InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 Key: UWKAYLJWKGQEPM-UHFFFAOYAM;
	SMILES C\C(C)=C\CCC(C)(C=C)OC(=O)C;
Properties
Chemical formula	C12H20O2
Molar mass	196.290 g·mol−1
Appearance	Colorless liquid
Density	0.895 g/cm3
Boiling point	220 °C (428 °F; 493 K)
Solubility in water	Insoluble
Solubility in organic solvents	Soluble
Hazards
Flash point	69.6 °C (157.3 °F; 342.8 K)
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). verify (what is ?) Infobox references

Linalyl acetate is an organic compound, the acetate ester of linalool and a phytochemical found in many flowers and spice plants. It is one of the principal components of the essential oils of bergamot and lavender.^[1] It often occurs together with linalool and is a widely used fragrance.^[2]

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The chemical tastes similar to how it smells with a pleasant fruity odor reminiscent of bergamot mint oil. It is found in Eau de Cologne mint and is mildly toxic to humans, toxic to fish, and extremely toxic to daphnia. Linalyl acetate is also combustible.

Linalyl acetate is found safe as a fragrance material under current levels of use.^[3]

Bergamot essential oil

[1]
The Merck Index, 15th Ed. (2013), p. 1022, Monograph 5551, O'Neil: The Royal Society of Chemistry. Available online at: http://www.rsc.org/Merck-Index/monograph/mono1500005551
[2]
Sell, Charles S. (2006). "Terpenoids". Kirk-Othmer Encyclopedia of Chemical Technology. doi:10.1002/0471238961.2005181602120504.a01.pub2. ISBN 0471238961.
[3]
"RIFM fragrance ingredient safety assessment, Linalyl acetate, CAS Registry Number 115-95-7" (PDF). Food and Chemical Toxicology. 82: S39–S48. 2015.

[Merck-1] [1]
The Merck Index, 15th Ed. (2013), p. 1022, Monograph 5551, O'Neil: The Royal Society of Chemistry. Available online at: http://www.rsc.org/Merck-Index/monograph/mono1500005551

[2] [2]
Sell, Charles S. (2006). "Terpenoids". Kirk-Othmer Encyclopedia of Chemical Technology. doi:10.1002/0471238961.2005181602120504.a01.pub2. ISBN 0471238961.

[3] [3]
"RIFM fragrance ingredient safety assessment, Linalyl acetate, CAS Registry Number 115-95-7" (PDF). Food and Chemical Toxicology. 82: S39–S48. 2015.

[1]

[2]

[3]

Linalyl acetate

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Safety

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References

Names


IUPAC name 3,7-Dimethylocta-1,6-dien-3-yl acetate
Other names Bergamiol Bergamol Linalool acetate
Identifiers
CAS Number	115-95-7^Y
3D model (JSmol)	Interactive image
ChEBI	CHEBI:6469^N
ChEMBL	ChEMBL502773^Y
ChemSpider	13850082^Y
ECHA InfoCard	100.003.743
PubChem CID	8294
UNII	5K47SSQ51G^Y
CompTox Dashboard (EPA)	DTXSID7026946
InChI InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3^Y Key: UWKAYLJWKGQEPM-UHFFFAOYSA-N^Y InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 Key: UWKAYLJWKGQEPM-UHFFFAOYAM
SMILES C\C(C)=C\CCC(C)(C=C)OC(=O)C
Properties
Chemical formula	C₁₂H₂₀O₂
Molar mass	196.290 g·mol⁻¹
Appearance	Colorless liquid
Density	0.895 g/cm³
Boiling point	220 °C (428 °F; 493 K)
Solubility in water	Insoluble
Solubility in organic solvents	Soluble
Hazards
Flash point	69.6 °C (157.3 °F; 342.8 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is ^YN ?) Infobox references