36789-14-7

Basic information

• Product Name: BUTYRIC-4,4,4-D3 ACID
• Synonyms: BUTYRIC-4,4,4-D3 ACID;BUTANOIC-4,4,4-D3 ACID;Butyric acid-4,4,4-d3;Butyric--d3 Acid
• CAS NO: 36789-14-7
• Molecular Formula: C4H5D3O2
• Molecular Weight: 91.12
• Mol File: 36789-14-7.mol
• Article Data: 2

Chemical Properties

• Melting Point: -6--3 °C(lit.)
• Boiling Point: 162 °C(lit.)
• Flash Point: 72 °C
• Appearance: /
• Density: 0.996 g/mL at 25 °C
• CAS DataBase Reference: BUTYRIC-4,4,4-D3 ACID(CAS DataBase Reference)
• NIST Chemistry Reference: BUTYRIC-4,4,4-D3 ACID(36789-14-7)
• EPA Substance Registry System: BUTYRIC-4,4,4-D3 ACID(36789-14-7)

Safety Data

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36-45
• RIDADR: UN 2820 8/PG 3
• WGK Germany: 1
• Hazardous Substances Data: 36789-14-7(Hazardous Substances Data)

Upstream product

• 64156-70-3 n-butyl-4,4,4-d₃ alcohol 
• 7439-86-3 2-bromo-1,1,1-trideuterio-ethane 
• 64-19-7 acetic acid 

Downstream Products

• 64156-70-3 n-butyl-4,4,4-d₃ alcohol 
• 2875-97-0 1,1,1-Trideuterio-propan 
• 1517-51-7 3,3,3-d3-propene 

Relevant articles and documents

A study of the gas-phase reactivity of neutral alkoxy radicals by mass spectrometry: α-Cleavages and Barton-type hydrogen migrations

The reactivity of neutral alkoxy radicals in the absence of any interfering intermolecular interactions is investigated by means of the recently introduced method of neutral and ion decomposition difference (NIDD) spectra. These are obtained from quantitative analysis of the corresponding neutralization - reionization (NR) and charge reversal (CR) mass spectra. The following trends emerge: alkoxy radicals with short (C1-C3) or branched alkyl chains give rise to α-cleavage products, whereas longer-chained alkoxy radicals undergo 1,5-hydrogen migrations from carbon to oxygen, that is, Barton-type chemistry. This facile rearrangement has been studied in detail for n-pentoxy radicals by isotopic labeling experiments and computation at the Becke 3LYP/6-31G* level of theory. Further, the NIDD spectra of 3-methylpentoxy radicals permit for the first time the identification of the diastereoselectivity of the gas-phase hydrogen migrations. The results from the NIDD method are compared to those from earlier studies in the condensed phase. This new mass spectrometric approach is suggested as a tool for the examination of intramolecular reactions of free alkoxy radicals which can usefully complement theoretical studies.