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1-(1-sec-butyl-1H-pyrazol-5-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine structure
1-(1-sec-butyl-1H-pyrazol-5-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine structure

1-(1-sec-butyl-1H-pyrazol-5-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

Iupac Name:oxan-4-one
CAS No.:29943-42-8
Molecular Weight:100.11600
1. Names and Identifiers
1.1 Name
1-(1-sec-butyl-1H-pyrazol-5-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
1.2 CAS No.
29943-42-8
1.3 CID
121599
1.4 Molecular Formula
C12H14BRF3S (isomer)
1.5 Inchi
InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
1.6 InChkey
JMJRYTGVHCAYCT-UHFFFAOYSA-N
1.7 Canonical Smiles
C1COCCC1=O
1.8 Isomers Smiles
C1COCCC1=O
2. 3D Conformer
3. Properties
3.1 Vapour
1.69mmHg at 25°C
3.2 Refractive Index
n20/D 1.452(lit.)
4. Safety and Handling
4.1 Risk Statements
R10; R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
3.2
4.4 PackingGroup
III
4.5 Transport
UN 1224 3/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:100.11600g/mol
  • Molecular Formula:C12H14BRF3S
  • Compound Is Canonicalized:True
  • Exact Mass:100.052
  • Monoisotopic Mass:100.052
  • Complexity:70.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACASggAIAAAAABAAI AIAQAAAAAAAAAAAAAAEAAAAAAAYAAAACAAAEIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Tetrahydro-4-pyrone is used in organic synthesis as a building block for more complex chemical structures because it participates in a variety of cycloaddition reactions[1]. Tetrahydro-4H-pyran-4-one is employed in a study of the enantioselective alpha-aminoxylation of ketones with nitrosobenzene a...
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