58454-07-2

Basic information

• Product Name: CAPROIC ACID-1-13C
• Synonyms: HEXANOIC-1-13C ACID;CAPROIC ACID-1-13C;HEXANOIC-1-13C ACID, 99 ATOM % 13C;Hexanoic Acid-1-13C
• CAS NO: 58454-07-2
• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 117.17
• Mol File: 58454-07-2.mol
• Article Data: 3

Chemical Properties

• Melting Point: −3 °C(lit.)
• Boiling Point: 202-203 °C(lit.)
• Flash Point: 220 °F(lit.)
• Appearance: /
• Density: 0.935 g/mL at 25 °C
• Refractive Index: n20/D 1.416(lit.)
• CAS DataBase Reference: CAPROIC ACID-1-13C(CAS DataBase Reference)
• NIST Chemistry Reference: CAPROIC ACID-1-13C(58454-07-2)
• EPA Substance Registry System: CAPROIC ACID-1-13C(58454-07-2)

Safety Data

• Hazard Codes: C,T
• Statements: 20/21/22-34-23/24-22
• Safety Statements: 23-26-27-36/37/39-45
• RIDADR: UN 2829 8/PG 3
• WGK Germany: 3
• Hazardous Substances Data: 58454-07-2(Hazardous Substances Data)

Upstream product

• 110-53-2 1-Bromopentane 
• 1111-72-4 carbon dioxide 
• 176451-25-5 C₅⁽¹³⁾CH₁₁N 
• 693-25-4 n-pentylmagnesium bromide 

Relevant articles and documents

Synthesis of N-[1-13C]caproyl-N′-phenylthiourea

An optimal synthesis of N-[1-13C]caproyl-N′-phenylthiourea with isotopic enrichment 82% is described, starting from barium [ 13C]carbonate, using five synthetic steps. Yields were 95% relative to caproyl chloride and 46% relative to barium carbonate. Oxidation of the title compound with manganese dioxide yields the corresponding ureide. Structural similarities with anticonvulsants such as phenacemide make N-caproyl-N′- phenylthiourea an interesting model compound. Copyright

Pseudo One-Step Cleavage of C-C Bonds in the Decomposition of Ionized Carboxyclic Acids. Radical Like Reactions in Mass Spectrometry

Metastable molecular ions of hexanoic acid (1) decompose unimolecularly to C2H5. and protonated methacrylic acid (5-H+)(92percent rel. abund.).Investigation of the mechanism reveals that 1) the branched cation radical 11 must be regarded as the essential intermediate in the course of the rearrangement/dissociation reaction and 2) the process commences with intramolecular hydrogen transfer from either C-3 or C-5 to the ionized carbonyl oxygen ("hidden" hydrogen migration).Hydrogen transfer from C-4, which would correspond to the well-known McLafferty rearrangement, is of no importance in the C2H5.-elimination from 1.The same conclusion applies for various alternative mechanisms, as for example a SRi type reaction, 1 -> 2-H+.The gas phase chemistry of the cation radical of 1, and in particular the hydrogen exchange processes between the methylene groups C-2/C-3 and C-5/C-6, is in surprisingly close correspondence to the chemistry of free alkyl radicals. - The syntheses of various 13C and 2H-labelled model compounds are described.