5-methyl-heptan-3,4-dione

5-methyl-heptan-3,4-dione is a small organic diketone with the molecular formula C₈H₁₄O₂. It appears as a colorless to pale liquid and is characterized by a fruity odor, which is typical for this class of compounds. The compound is also referred to by various synonyms including 5-methylheptane-3,4-dione and 3,4-heptanedione, 5-methyl-. It is documented in chemical databases such as PubChem (CID 15701285), providing authoritative details on its structure and properties. 5-methyl-heptan-3,4-dione naturally occurs in coffee, contributing subtly to its complex aroma profile. Its derivation generally involves synthetic organic chemistry routes rather than extraction from natural sources.

This diketone is present in coffee as a minor constituent, where it contributes to the beverage's fruity aroma nuances. Although recognized for its scent properties, 5-methyl-heptan-3,4-dione is designated for informational use only and is not applied commercially in fragrance or flavor formulations. According to the FEMA (US) standard, it lacks approval for flavor usage, reflecting limited application in consumer products. Its presence is mostly of academic or analytical interest rather than functional use in industrial flavor or perfume design.

5-methyl-heptan-3,4-dione exhibits physical characteristics that include moderate water solubility, estimated at approximately 27,550 mg/L at 25 °C, which facilitates its dispersion in aqueous environments. The compound’s estimated log P value of 1.5 suggests balanced lipophilicity, influencing its volatility and interaction with organic matrices. As a diketone, its chemical structure features two keto groups on a heptane backbone with a methyl substitution, contributing to its stability and reactivity profile. These properties impact its sensory perception and analytical behavior but limit its practical use in formulations due to regulatory constraints.

	5-methylheptane-3,4-dione
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	15701285
Pubchem (cas):	13678-56-3

(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:
information only not used for fragrances or flavors
Recommendation for 5-methyl-heptan-3,4-dione usage levels up to:
	not for fragrance use.
Recommendation for 5-methyl-heptan-3,4-dione 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 :15701285

National Institute of Allergy and Infectious Diseases:Data

5-methylheptane-3,4-dione