2-Methylvaleric acid (2-Methylpentanoic acid) is a short-chain fatty acid extracted from acacia plants and dairy products. 2-Methylvaleric acid is also found in animal feces. 2-Methylvaleric acid is a flavor compound used as a food flavor ingredient in spices.

Physicochemical Properties

Molecular Formula	C6H12O2
Molecular Weight	116.16
Exact Mass	116.083
CAS #	97-61-0
PubChem CID	7341
Appearance	Colorless to light yellow liquid
Density	0.9±0.1 g/cm3
Boiling Point	195.4±8.0 °C at 760 mmHg
Melting Point	-85°C
Flash Point	91.1±0.0 °C
Vapour Pressure	0.2±0.8 mmHg at 25°C
Index of Refraction	1.425
LogP	1.66
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	8
Complexity	78.6
Defined Atom Stereocenter Count	0
SMILES	O=C(C(CCC)C)O
InChi Key	OVBFMEVBMNZIBR-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Chemical Name	2-methylpentanoic acid
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

Targets	Human Endogenous Metabolite
References	[1]. AROMA PROPERTIES AND THRESHOLDS OF SOME BRANCHED‐CHAIN AND OTHER MINOR VOLATILE FATTY ACIDS OCCURRING IN MILKFAT AND MEAT LIPIDS1. September 1989. [2]. Phytochemistry and antimicrobial activity of Campomanesia adamantium. Revista Brasileira de Farmacognosia. Volume 28, Issue 3, May–June 2018, Pages 303-311. [3]. A sensitive method for the quantification of short-chain fatty acids by benzyl chloroformate derivatization combined with GC-MS. Analyst. 2020 Apr 7;145(7):2692-2700.
Additional Infomation	2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid, a monocarboxylic acid and a short-chain fatty acid. It is a conjugate acid of a 2-methylvalerate. 2-Methylvaleric acid has been reported in Pelargonium graveolens with data available.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (860.88 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (21.52 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 (21.52 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	8.6088 mL	43.0441 mL	86.0882 mL
	5 mM	1.7218 mL	8.6088 mL	17.2176 mL
	10 mM	0.8609 mL	4.3044 mL	8.6088 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.