Geranyl acetate - CAS 105-87-3

Catalog:	BB001734
Product Name:	Geranyl acetate
CAS:	105-87-3
Synonyms:	[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

Technical Data

IUPAC Name:	[(2E)-3,7-dimethylocta-2,6-dienyl] acetate
Description:	Geranyl acetate (CAS# 105-87-3) is found in essential oils such as Moroccan commercial essential oils which has anti-oxidant, anti-inflammatory and anti-proliferative activities; and in Salvia scabiosifolia from Bulgaria.
Molecular Weight:	196.29
Molecular Formula:	C12H20O2
Canonical SMILES:	CC(=CCCC(=CCOC(=O)C)C)C
InChI:	InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChI Key:	HIGQPQRQIQDZMP-DHZHZOJOSA-N
Boiling Point:	240.00 °C (EPI 4.0)
Melting Point:	< 25°C
Flash Point:	122°C
Purity:	99.0 % (sum of isomers)
Density:	0.91 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00015037
LogP:	3.24220
Refractive Index:	1.460 : 1.464 at 20 deg C
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.02 mmHg at 68 °F ; 1 mmHg at 164.3 °F

GHS Hazard Statement:	H315 (80.06%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P273, P280, P302+P352, P321, P332+P313, P333+P313, P362, P363, P391, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
29844252	20180529	MAO-A Inhibitory Potential of Terpene Constituents from Ginger Rhizomes-A Bioactivity Guided Fractionation	Molecules (Basel, Switzerland)
29745075	20180301	Geraniol and geranyl acetate induce potent anticancer effects in colon cancer Colo-205 cells by inducing apoptosis, DNA damage and cell cycle arrest	Journal of B.U.ON. : official journal of the Balkan Union of Oncology
23449869	20131201	Small molecules inhibit growth, viability and ergosterol biosynthesis in Candida albicans	SpringerPlus
23724298	20130101	Antinociceptive Activity and Redox Profile of the Monoterpenes (+)-Camphene, p-Cymene, and Geranyl Acetate in Experimental Models	ISRN toxicology
22069217	20120701	Comparison of headspace solid-phase microextraction, headspace single-drop microextraction and hydrodistillation for chemical screening of volatiles in Myrtus communis L	Phytochemical analysis : PCA

Complexity:	233
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
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:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5