Sulcatone is an endogenously produced metabolite.

Physicochemical Properties

Molecular Formula	C8H14O
Molecular Weight	126.1962
Exact Mass	126.104
CAS #	110-93-0
PubChem CID	9862
Appearance	Colorless to light yellow liquid
Density	0.8±0.1 g/cm3
Boiling Point	173.3±9.0 °C at 760 mmHg
Melting Point	-67.1 °C
Flash Point	50.6±0.0 °C
Vapour Pressure	1.3±0.3 mmHg at 25°C
Index of Refraction	1.430
LogP	2.09
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	9
Complexity	119
Defined Atom Stereocenter Count	0
SMILES	O=C(C([H])([H])[H])C([H])([H])C([H])([H])/C(/[H])=C(\C([H])([H])[H])/C([H])([H])[H]
InChi Key	UHEPJGULSIKKTP-UHFFFAOYSA-N
InChi Code	InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Chemical Name	6-methylhept-5-en-2-one
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Toxicity/Toxicokinetics

Toxicity Data LC50 (rat) > 13,960 mg/m3/4hr

Additional Infomation

Sulcatone is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone. 6-Methyl-5-hepten-2-one has been reported in Francisella tularensis, Camellia sinensis, and other organisms with data available. sulcatone is a metabolite found in or produced by Saccharomyces cerevisiae.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~792.39 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (19.81 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (19.81 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (19.81 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	7.9239 mL	39.6197 mL	79.2393 mL
	5 mM	1.5848 mL	7.9239 mL	15.8479 mL
	10 mM	0.7924 mL	3.9620 mL	7.9239 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.