3975-85-7

Basic information

• Product Name: 3,5,5-Trimethyl-2-pyrazoline
• Synonyms: 3,5,5-Trimethyl-2-pyrazoline
• CAS NO: 3975-85-7
• Molecular Formula: C₆H₁₂N₂
• Molecular Weight: 112.1729
• Mol File: 3975-85-7.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 140.4°Cat760mmHg
• Flash Point: 38.7°C
• Appearance: /
• Density: 0.99g/cm³
• Vapor Pressure: 6.15mmHg at 25°C
• Refractive Index: 1.511
• CAS DataBase Reference: 3,5,5-Trimethyl-2-pyrazoline(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5,5-Trimethyl-2-pyrazoline(3975-85-7)
• EPA Substance Registry System: 3,5,5-Trimethyl-2-pyrazoline(3975-85-7)

Safety Data

• Hazardous Substances Data: 3975-85-7(Hazardous Substances Data)

Usage

General Description

3,5,5-Trimethyl-2-pyrazoline, commonly known as tropinone, is a chemical compound with the molecular formula C8H13N. It is a colorless liquid with a sharp, sweet odor that is commonly used in the pharmaceutical industry as a precursor for the synthesis of various drugs including atropine, scopolamine, and cocaine. Tropinone is also found in a variety of plants, including coca leaves. It is a bicyclic compound with a nitrogen atom in the seven-membered ring, and it is known for its role in the biosynthesis of various alkaloids. Tropinone has been the subject of extensive research due to its potential applications in medicine and as a precursor for the synthesis of complex organic molecules.

InChI:InChI=1/C6H12N2/c1-5-4-6(2,3)8-7-5/h8H,4H2,1-3H3

Upstream product

• 7647-01-0 hydrogenchloride 
• 89851-91-2 4-methoxy-3,3,5-trimethyl-3H-pyrazole 1-oxide 
• 89641-59-8 4-chloro-3,3,5-trimethyl-3H-pyrazole 1-oxide 
• 67-64-1 acetone 
• 141-79-7 4-methyl-pent-3-en-2-one 
• 100-44-7 benzyl chloride 
• 627-70-3 propan-2-one azine 
• 106-95-6 allyl bromide 
• 107-05-1 3-chloroprop-1-ene 
• 75-03-6 ethyl iodide 
• 100-39-0 benzyl bromide 

Downstream Products

• 563-79-1 2,3-Dimethyl-2-butene 
• 34557-54-5 methane 
• 563-78-0 2,3-Dimethyl-1-butene 
• 1087076-07-0 5,5-dimethyl-3-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)cyclohex-2-en-1-one 
• 89969-65-3 1-(α-cyanobenzyl)-3,5,5-trimethyl-2-pyrazoline 
• 49765-03-9 bis(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)methane 
• 21586-21-0 2-methylpentane-2,4-diamine 
• 92349-22-9 3,5,5-trimethyl-4,5-dihydro-pyrazole-1-carbothioic acid amide 
• 53502-75-3 6,6,7a-trimethyl-3-phenyl-5,6,7,7a-tetrahydro-pyrazolo[1,5-d][1,2,4]oxadiazole 
• 100796-92-7 1-(3,5-dinitro-benzoyl)-3,5,5-trimethyl-4,5-dihydro-1H-pyrazole 
• 105904-46-9 3,5,5-trimethyl-1-(3-nitro-benzoyl)-4,5-dihydro-1H-pyrazole 
• 6025-34-9 1-(2,4-dinitro-phenyl)-3,5,5-trimethyl-4,5-dihydro-1H-pyrazole 
• 4590-79-8 1-benzoyl-3,5,5-trimethyl-4,5-dihydro-1H-pyrazole 
• 96732-34-2 3,5,5-trimethyl-4,5-dihydro-pyrazole-1-carbothioic acid anilide 

Relevant articles and documents

Iodine-catalyzed ketazines cyclization into 2-pyrazolines

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Theoretical analysis and experimental study of the spatial structure and isomerism of acetone azine and its cyclization to 3,5,5-trimethyl-4,5-dihydro- 1H-pyrazole

An ab initio (RHF/6-31G*and MP2/6-31G*) study has been undertaken to investigate the spatial structure and relative stability of the acyclic isomers of acetone azine (acetone N-(1-methylethylidene) hydrazone (CH3)2C=N-N=C(CH3)2), differing in the position of multiple bonds, and of the cyclic isomer 3,5,5-trimethyl-4,5- dihydro-1H-pyrazole. In the series of structures under study, the latter possesses the greatest thermodynamic stability so that formation of acyclic isomers such as 1-isopropenyl-2-isopropyldiazene, acetone N- isopropenylhydrazone, and 1,2-diisopropenylhydrazine from acetone azine is thermodynamically unfavorable. For each structure, stable conformations have been found, and the internal rotation barriers of molecules relative to the N-N, C-N, and C-C single bonds have been estimated. The noncoplanar goshconformer of acetone azine was found to possess the greatest thermodynamic stability. The acetone azine molecule is considered in comparison with model hydrazine, butadiene, and vinylamine molecules. Acetone azine is conformationally preferable not only because of steric factors, but also due to the interaction of the lone electron pair (LEP) of nitrogen atoms with adjacent N=C multiple bonds.

1-carbonyl-2-pyrazoline derivatives having herbicidal activity

The invention relates to a herbicidally active compound of the general STR1 wherein R1, R2 R3 and R4 are equal or different and represent hydrogen atoms, alkyl groups having 1-6 carbon atoms, cycloalkyl groups having 3-6 carbon atoms or alkoxycarbonyl groups having 2-5 carbon atoms; R5 is a hydrogen atom, an alkyl group or haloalkyl group having 1-8 carbon atoms, a substituted or non-substituted phenyl group, a substituted or non-substituted heterocyclic group, or an alkenyl, alkynyl or alkoxycarbonyl group having 2-5 carbon atoms; and wherein two of the groups R1, R2, R3, R4 and R5 together may form a straight or branched alkylene group having 3-5 carbon atoms; Ar is a phenyl group, a phenyl (C1 -C4)alkyl group or a heteroaryl group; R6 is a hydrogen atom or substitutent to Ar, which substituent, in case Ar is a phenyl or phenylalkyl group, is attached to the phenyl group in the ortho position with respect to the sulphonyl or sulphonylalkyl group, and which substituent is selected from the following atoms and groups: a halogen atom; a nitro group; an alkoxycarbonyl group that has 2-8 carbon atoms and is unsubstituted or substituted with one or more hydroxy or C1 -C4 alkoxy groups; and an alkyl, hydroxyalkyl, haloalkyl, alkoxy, haloalkoxy, alkylthio, haloalkylthio, alkylsulphonyl and haloalkylsulphonyl group having 1-6 carbon atoms; and R7 represent a hydrogen atom or one or two halogen atoms or C1 -C4 alkyl groups.