Linalyl acetate - CAS 115-95-7

Technical Data

IUPAC Name:	3,7-dimethylocta-1,6-dien-3-yl acetate
Description:	Linalyl acetate is isolated from numerous plants and essential oils, e. g. clary sage, lavender, lemon etc.
Molecular Weight:	196.29
Molecular Formula:	C12H20O2
Canonical SMILES:	CC(=CCCC(C)(C=C)OC(=O)C)C
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
InChI Key:	UWKAYLJWKGQEPM-UHFFFAOYSA-N
Boiling Point:	220 °C
Flash Point:	90°C
Purity:	95 %
Density:	0.901 g/cm³
Solubility:	water: 20.12 mg/L at 25 °C (est)
Appearance:	Oil
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00008907
LogP:	3.24060
Refractive Index:	1.449-1.452
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.11 [mmHg]

GHS Hazard Statement:	H315 (98.83%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
31393563	20191101	Lavender Products Associated With Premature Thelarche and Prepubertal Gynecomastia: Case Reports and Endocrine-Disrupting Chemical Activities	The Journal of clinical endocrinology and metabolism
29276222	20171201	Lavender Essential Oil and Its Main Constituents Inhibit the Expression of TNF-α-induced Cell Adhesion Molecules in Endothelial Cells	Acta medica Okayama
28906110	20171004	Anti-inflammatory Effect of Essential Oil from Citrus aurantium L. var. amara Engl	Journal of agricultural and food chemistry
22789458	20121201	Antioxidant and antibacterial effects of Lavandula and Mentha essential oils in minced beef inoculated with E. coli O157:H7 and S. aureus during storage at abuse refrigeration temperature	Meat science
22897411	20120901	Season's variation impact on Citrus aurantium leaves essential oil: chemical composition and biological activities	Journal of food science

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.146329876
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.146329876
Rotatable Bond Count:	6
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3