39026-94-3

Basic information

• Product Name: HEPTAN 2-YL BUTYRATE
• Synonyms: 1-methylhexyl butanoate;1-Methylhexyl butyrate;2-heptyl butanoate;Butanoic acid, 1-methylhexyl ester;butyricacid1-methyl-hexylester;HEPTAN 2-YL BUTYRATE;Butyric acid heptan-2-yl ester
• CAS NO: 39026-94-3
• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29
• Mol File: 39026-94-3.mol
• Article Data: 4

Chemical Properties

• Melting Point: -57.5°C (estimate)
• Boiling Point: 220.8°C (estimate)
• Flash Point: 82.9°C
• Appearance: /
• Density: 0.8726 (estimate)
• Vapor Pressure: 0.158mmHg at 25°C
• Refractive Index: 1.3943 (estimate)
• CAS DataBase Reference: HEPTAN 2-YL BUTYRATE(CAS DataBase Reference)
• NIST Chemistry Reference: HEPTAN 2-YL BUTYRATE(39026-94-3)
• EPA Substance Registry System: HEPTAN 2-YL BUTYRATE(39026-94-3)

Safety Data

• Hazardous Substances Data: 39026-94-3(Hazardous Substances Data)

Usage

Description

HEPTAN 2-YL BUTYRATE is a chemical compound known for its distinct aroma and taste characteristics. It is found naturally in various fruits and beverages, and is recognized for its soapy, fruity, and slightly spicy scent with a hint of cinnamate. HEPTAN 2-YL BUTYRATE is also described by its chemical properties, having a floral favor with a touch of spiciness.

Uses

Used in Flavor and Fragrance Industry:
HEPTAN 2-YL BUTYRATE is used as a flavoring agent for its soapy, fruity, and slightly spicy taste characteristics. It is particularly favored for its ability to mimic the taste of certain fruits and beverages, enhancing the overall flavor profile of products in this industry.
Used in the Beverage Industry:
HEPTAN 2-YL BUTYRATE is used as a flavor enhancer in the beverage industry, particularly for products that aim to capture the taste of fruits like bananas, strawberries, and pineapple guava. Its addition can provide a more authentic and rich flavor experience for consumers.
Used in the Cosmetic Industry:
In the cosmetic industry, HEPTAN 2-YL BUTYRATE is used as a fragrance component. Its soapy, waxy, fruity, cranberry, and melon-like odor with an acidic background makes it a valuable addition to various cosmetic products, providing a pleasant and long-lasting scent.
Used in the Food Industry:
HEPTAN 2-YL BUTYRATE is used as an additive in the food industry to impart a unique and slightly spicy flavor to products. Its natural occurrence in fruits and its ability to mimic their taste make it a suitable choice for enhancing the flavor of various food items, including those that aim to capture the essence of bananas, strawberries, and other mentioned fruits.
Used in the Aromatherapy Industry:
HEPTAN 2-YL BUTYRATE is used as an essential oil in aromatherapy due to its distinct and pleasant aroma. Its soapy, waxy, fruity, and slightly spicy scent can provide a soothing and invigorating experience, making it a popular choice for use in aromatherapy products and practices.

InChI:InChI=1/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3

Upstream product

• 52390-72-4 2-Heptanol 
• 57392-44-6 2,2,2-trichloroethyl butyrate 
• 107-92-6 butyric acid 
• 141-75-3 butyryl chloride 
• 106-31-0 butanoic acid anhydride 

Relevant articles and documents

Enantioselective transesterification catalysis by nanosized serine protease subtilisin Carlsberg particles in tetrahydrofuran

Enzyme catalysis in organic solvents is a powerful tool for stereo-selective synthesis but the enantioselectivity is still hard to predict. To overcome this obstacle, we employed a nanoparticulate formulation of subtilisin Carlsberg (SC) and designed a series of 14 structurally related racemic alcohols. They were employed in the model transesterification reaction with vinyl butyrate and the enantioselectivities were determined. In general, short alcohol side chains led to low enantioselectivties, while larger and bulky side chains caused better discrimination of the enantiomers by the enzyme. With several bulky substrates high enantioselectivities with E>100 were obtained. Computational modeling highlighted that key to high enantioselectivity is the discrimination of the R and S substrates by the sole hydrophobic binding pocket based on their size and bulkiness. While bulky S enantiomer side chains could be accommodated within the binding pocket, bulky R enantiomer side chains could not. However, when also the S enantiomer side chain becomes too large and does not fit into the binding pocket anymore, enantioselectivity accordingly drops.

Iron perchlorate on silica gel as multi-purpose reagent for catalysis of closure and rupture of carbon-oxygen bond in epoxides, alcohols, and esters

Aliphatic alcohols and water in the presence of catalytic amounts of Fe3+ ion introduced as iron(III) perchlorate on silica gel carrier perform efficient regiospecific opening of an epoxy ring. Carbon acids esterification with various type alcohols was carried out using the system Fe(ClO4)3-silica gel in dichloromethane under conditions excluding solvolysis. Acetylation and formylation of alcohols was performed by efficient transesterification with ethyl acetate and ethyl formate.