2-pentyl isovalerate

2-pentyl isovalerate is an ester compound characterized by the molecular formula C₁₀H₂₀O₂ and a molecular weight of approximately 172.27 g/mol. This compound possesses a fruity odor profile reminiscent of apple brandy with cool and metallic notes. Known also by synonyms such as pentan-2-yl 3-methylbutanoate and 1-methylbutyl isovalerate, it falls within the category of natural substances and extractives. The ester is naturally found in banana fruit, contributing to its distinctive aroma. For chemical reference, it is cataloged under PubChem (CID 529497). The compound is sourced through extraction from natural origins or synthesized for use in flavor and fragrance formulations.

2-pentyl isovalerate occurs naturally in banana fruit where it significantly contributes to the fruit's characteristic aroma. Its application is primarily within natural substances and extractives utilized in various industries. Despite its notable scent, current industry guidelines, including those from FEMA (US), do not recommend 2-pentyl isovalerate for fragrance or flavor use in formulated products, likely due to limited safety data or usage restrictions. Its role remains primarily as a natural aroma constituent relevant to food and fragrance chemistry research and potential future applications.

The compound 2-pentyl isovalerate exhibits physicochemical characteristics that impact its handling and formulation. It has an estimated logP of approximately 3.5, indicating moderate hydrophobicity and suggesting good solubility in non-polar solvents like alcohols. Its vapor pressure at 25 °C is low at around 0.7 mmHg, indicating limited volatility under ambient conditions. The flash point is estimated near 65 °C (149 °F), which is relevant information for storage and safety considerations. While it shows slight solubility in water (about 44.6 mg/L at 25 °C), its primary solubility is in alcohols. These properties influence its behavior in formulations, particularly in extraction and aroma delivery systems.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
HMDB (The Human Metabolome Database):	Search
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Safety information

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
natural substances and extractives
Recommendation for 2-pentyl isovalerate usage levels up to:
	not for fragrance use.
Recommendation for 2-pentyl isovalerate flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :529497

National Institute of Allergy and Infectious Diseases:Data

pentan-2-yl 3-methylbutanoate