14112-98-2

Basic information

• Product Name: 7-OXOOCTANOIC ACID
• Synonyms: 7-OXOOCTANOIC ACID;7-ketooctanoic acid;7-Ketocaprylic acid;7-Oxooctanoic acid 98%
• CAS NO: 14112-98-2
• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19
• EINECS: 237-967-5
• Product Categories: C8;Carbonyl Compounds;Carboxylic Acids
• Mol File: 14112-98-2.mol
• Article Data: 19

Chemical Properties

• Melting Point: 27-29 °C(lit.)
• Boiling Point: 160-162 °C4 mm Hg(lit.)
• Flash Point: >230 °F
• Appearance: /
• Density: 1.0543 (rough estimate)
• Vapor Pressure: 0.000127mmHg at 25°C
• Refractive Index: 1.4310 (estimate)
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• PKA: 4.75±0.10(Predicted)
• CAS DataBase Reference: 7-OXOOCTANOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 7-OXOOCTANOIC ACID(14112-98-2)
• EPA Substance Registry System: 7-OXOOCTANOIC ACID(14112-98-2)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39
• WGK Germany: 3
• Hazardous Substances Data: 14112-98-2(Hazardous Substances Data)

Usage

Description

7-Oxooctanoic acid, a derivative of fatty acids, is formed through the action of acid synthases utilizing acetyl-CoA and malonyl-CoA as precursors. This organic compound possesses a unique structure and properties that make it suitable for various applications across different industries.

Uses

Used in Analytical Chemistry:
7-Oxooctanoic acid is used as a test compound for high-resolution electrospray ionization mass spectrometry. It aids in investigating the applicability of this technique to measure the average oxygen to carbon ratio (O/C) in secondary organic aerosols, which is crucial for understanding atmospheric chemistry and air quality.
Used in Synthesis of Haptens:
In the field of chemistry, 7-Oxooctanoic acid is utilized in the synthesis of haptens. These haptens are essential for obtaining antibodies that can detect triacetone triperoxide, an improvised explosive. This application is vital for enhancing safety measures and detection capabilities in security and defense sectors.
Used in Synthesis of "Queen Substance":
7-Oxooctanoic acid also plays a role in the synthesis of the "queen substance" of the honey bee. This pheromone is crucial for the regulation of social behavior and reproduction within honey bee colonies. The compound's involvement in this process highlights its significance in the field of entomology and apiculture.

InChI:InChI=1/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)

Upstream product

• 932-56-9 2-methyl-cycloheptanone 
• 874-23-7 2-acetylcyclohexanone 
• 90953-76-7 1-[5-(2-hydroxy-ethyl)-thiophen-2-yl]-ethanone 
• 29291-86-9 2-(5-chloro-pentyl)-2-methyl-[1,3]dioxolane 
• 124-38-9 carbon dioxide 
• 16493-42-8 methyl 7-oxooctanoate 
• 13885-60-4 7-Oxo-octansaeure-<6-oxo-heptylester> 
• 92106-74-6 2,2-Dichlor-7,7-diethoxycarbonyl-heptan 
• 1453-25-4 1-methylcycloheptene 
• 5454-83-1 5-bromovaleric acid methyl ester 
• 141-97-9 ethyl acetoacetate 
• 25368-54-1 8-hydroxy-octan-2-one 
• 64-19-7 acetic acid 
• 87742-53-8 Octa-1,7-diynylsulfanyl-benzene 

Downstream Products

• 36651-36-2 ethyl 7-oxaoctanoate 
• 30414-67-6 3,5-Dihydroxy-4-(7-oxooctanoyl)-toluol 
• 65690-30-4 7-Oxo-octansaeure-(2-trimethylsilyl-ethylester) 
• 17173-22-7 2-(7-Oxo-octanoyl)-4,5-dimethoxy-phenylessigsaeure-methylester 
• 58134-62-6 3,5-Dimethoxy-2-<7-oxo-octanoyl>-phenylessigsaeure-methylester 
• 16209-12-4 3,5-Dimethoxy-2-(7-oxo-octanoyl)-phenylessigsaeure-benzylester 
• 17173-14-7 <+/->-7-hydroxyoctanoic acid 
• 77128-20-2 benzyl 7-oxooctanoate 
• 5212-71-5 7-methyl-7-octenoic acid 
• 111-16-0 heptanedioic acid 
• 75-25-2 Bromoform 
• 13159-14-3 (E)-7-phenyl-6-heptenoic acid 
• 64-19-7 acetic acid 
• 66432-71-1 Toluene-4-sulfonic acid 6-(2-methyl-[1,3]dioxolan-2-yl)-hexyl ester 

Relevant articles and documents

A Microbial Synthesis of R and S-9-Hydroxy-(E)-2-Decenoic Acid(9-HDA), A Queen Honeybee Pheromone

(R,E)-9-hydroxy-2-decenoic acid (9-HDA) and its (S,E)-isomer have been prepared by using an organic-microbial approach.

On the Water Content of Micelles: Infrared Spectroscopic Studies

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Selective C-C Bond Cleavage of Cycloalkanones by NaNO2/HCl

A novel selective fragmentation of cycloalkanones by NaNO2/HCl has been established. The C-C bond cleavage reaction proceeds smoothly under mild conditions, selectively affording versatile keto acids or oxime acids. The methodology can streamline the synthesis of valuable chiral molecules and isocoumarins from readily available feedstocks.

Analytical methodology for determination of organic aerosol functional group distributions

Secondary organic aerosol (SOA) particles result from the condensation of oxidized volatile organic compounds (VOC) and consist of a complex mixture that is not conducive to complete compositional analysis. We present a simple methodology for determining the quantities of aldehydes and ketones, alcohols, and carboxylic acids in such samples via derivatization and high-performance liquid chromatography (HPLC) with ultraviolet-visible absorption detection and tandem mass spectrometry (MS/MS). Useful concentration ranges are presented with an examination of the specificity of these compounds in multiply substituted systems. Such data are valuable in modeling the formation of laboratory-generated aerosols and in identifying point sources of field-collected aerosol samples. Calibration curves on standard samples, MS/MS transitions, including collisionally induced dissociation (CID) products, and a quantitative examination of the specificity of the derivatization reagents toward multiple functional groups are presented for a series of aliphatic standard samples. These methods are then applied to filter extracts from SOA derived from 1-iodooctane photolysis at 254 nm to demonstrate the methodology on a complex system. Ultimately, this methodology enables the measurement of variations in the chemical nature of the oxygen within an SOA particle, providing a distribution of functional group concentrations. This article not subject to U.S. Copyright. Published 2013 by the American Chemical Society.