84615-47-4

Basic information

• Product Name: 1-PROPANOL-1-13C
• Synonyms: 1-PROPANOL-1-13C;PROPYL ALCOHOL (1-13C);N-PROPANOL (1-13C);1-PROPANOL-1-13C, 99 ATOM % 13C
• CAS NO: 84615-47-4
• Molecular Formula: C3H8O
• Molecular Weight: 61.1
• Mol File: 84615-47-4.mol
• Article Data: 6

Chemical Properties

• Melting Point: −127 °C(lit.)
• Boiling Point: 97 °C(lit.)
• Flash Point: 23 °C
• Appearance: /
• Density: 0.804 g/mL at 25 °C
• Refractive Index: 1.379
• CAS DataBase Reference: 1-PROPANOL-1-13C(CAS DataBase Reference)
• NIST Chemistry Reference: 1-PROPANOL-1-13C(84615-47-4)
• EPA Substance Registry System: 1-PROPANOL-1-13C(84615-47-4)

Safety Data

• Hazard Codes: Xi,F
• Statements: 10-41-67-11
• Safety Statements: 7-16-24-26-39
• RIDADR: UN 1274 3/PG 2
• WGK Germany: 3
• Hazardous Substances Data: 84615-47-4(Hazardous Substances Data)

Usage

Physical State

Colorless liquid alcohol

Isotope

Contains the carbon-13 isotope

Stability

Stable, non-radioactive

Research and Analytical Applications

Used in nuclear magnetic resonance (NMR) spectroscopy, isotope labeling studies in organic chemistry and biochemistry, as a tracer in environmental and metabolic studies, and in pharmaceutical research and development.

InChI:InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3/i3+1

Upstream product

• 6212-69-7 <1-(13)C>-Propionic acid 
• 1641-69-6 [13C]Carbon monoxide 
• 75-07-0 acetaldehyde 
• 1111-72-4 carbon dioxide 
• 925-90-6 ethylmagnesium bromide 
• 71641-55-9 <1-(13)C>methyl propiolate 

Relevant articles and documents

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Synthesis of [1-11C]propyl and [1-11C]butyl iodide from [11C]carbon monoxide and their use in alkylation reactions

A method to prepare [1-11C]propyl iodide and [1- 11C]butyl iodide from [11C]carbon monoxide via a three step reaction sequence is presented. Palladium mediated formylation of ethene with [11C]carbon monoxide and

Ion-Neutral Complexes as Intermediates in the Decompositions of C5H10O2.+ Isomers

Ionized pentanoic acid, 3-methylbutanoic acid, and the enol isomer of ionized isopropyl acetate are shown to pass in part through common intermediates before decomposing to CH3C.HC(OH)2+ (7) and the "McLafferty + 1" ion CH3C(OH)2+ (10).The H transfer to form the methyl of CH3C(OH)2+ and the joining of two CH2 groups to form the C-C bond in the ethylene eliminated to produce CH3C.HC(OH)2+ are both attributed to reactions of the ion-neutral complex .H2C(OH)2+>.The McLafferty + 1 ion is also formed, especially from ionized esters, by another pathway in which complexes may or may not be intermediates.The intermediacy of the ion-neutral complexes is supported by energetic considerations, isotope effects, and the decomposition patterns of labeled ions.The latter correlate with a preference for hydrogen transfer from the end carbons of the C3 partner in other reactions proposed to be complex-mediated.Unification of the McLafferty rearrangement, the McLafferty + 1 rearrangement, and the McLafferty rearrangement with charge reversal by a common initial γ-hydrogen rearrangement followed by dissociation or isomerization in ion-neutral complexes is proposed.Group migration by 1,2-shifts, possibly by dissociation to form a double bond in one partner in an ion-neutral complex followed by addition at the opposite end of the double bond, is shown to be a general reaction of ions in the gas phase.