4,5-Dimethyl-2-isobutyl-3-thiazoline - ≥97%, mixture of isomers , CAS No.65894-83-9

CAS: 65894-83-9 Cat. No.: D102931 Peso molecular: 171.3 Número EC: 265-969-6

GRADE & PURITY ≥97%, mixture of isomers

Synonyms

BRN 0774665 | FDOISHJOXPONIV-UHFFFAOYSA-N | Q-100752 | 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole | IJC76KB65W | 4,5-Dimethyl-2-isobutyl-3-thiazoline, 97% | EINECS 265-969-6 | 3-Thiazoline, 4,5-dimethyl-2-isobutyl- | FEMA No. 3621 | D70167 | SY03

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BRN 0774665 | FDOISHJOXPONIV-UHFFFAOYSA-N | Q-100752 | 2, 5-Dihydro-4, 5-dimethyl-2-(2-methylpropyl)thiazole | IJC76KB65W | 4, 5-Dimethyl-2-isobutyl-3-thiazoline, 97% | EINECS 265-969-6 | 3-Thiazoline, 4, 5-dimethyl-2-isobutyl- | FEMA No. 3621 | D70167 | SY03

Especificaciones y pureza

≥97%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504762855
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762855
• Sonrisas canónicas: CC1C(=NC(S1)CC(C)C)C
• IUPAC Name: 4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
• InChIKey: FDOISHJOXPONIV-UHFFFAOYSA-N
• INCHI: 1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
• Isómeros SMILES: CC1C(=NC(S1)CC(C)C)C
• WGK Alemania: 2
• RTECS: XJ6642800
• Peso molecular: 171.3
• Reaxy-Rn: 774665
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774665&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Thiazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Thiazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolines
• Alternative Parents: Ketimines Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Índice de refracción: 1.487
• Punto de inflamación (°F): 188.6 °F
• Punto de inflamación (°C): 87 °C
• Punto de ebullición (°C): 208°C
• Peso molecular: 171.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 171.108 Da
• Monoisotopic Mass: 171.108 Da
• Topological Polar Surface Area: 37.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1