(S)-2-Isopropylamino-3-methyl-1-butanol - ≥97% , CAS No.112211-88-8

CAS: 112211-88-8 Cat. No.: I115993 Molecular Weight: 145.24 EC Number: 678-543-3

GRADE & PURITY ≥97%

Synonyms

(2S)-2-(Isopropylamino)-3-methyl-1-butanol, AldrichCPR | (S)-N-Isopropyl-2-(3-methyl-1-butanol)amine | MFCD00671550 | SCHEMBL12312543 | (S)-2-Isopropylamino-3-methyl-1-butanol | (2S)-3-Methyl-2-[(propan-2-yl)amino]butan-1-ol | (S)-2-(isopropylamino)-3-met

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2S)-2-(Isopropylamino)-3-methyl-1-butanol, AldrichCPR | (S)-N-Isopropyl-2-(3-methyl-1-butanol)amine | MFCD00671550 | SCHEMBL12312543 | (S)-2-Isopropylamino-3-methyl-1-butanol | (2S)-3-Methyl-2-[(propan-2-yl)amino]butan-1-ol | (S)-2-(isopropylamino)-3-met

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(CO)NC(C)C
• IUPAC Name: (2S)-3-methyl-2-(propan-2-ylamino)butan-1-ol
• InChIKey: ANZBKMZVBJDTEL-MRVPVSSYSA-N
• INCHI: 1S/C8H19NO/c1-6(2)8(5-10)9-7(3)4/h6-10H,5H2,1-4H3/t8-/m1/s1
• Isomeric SMILES: CC(C)[C@@H](CO)NC(C)C
• Molecular Weight: 145.24
• Reaxy-Rn: 39895728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39895728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,2-aminoalcohols
• Alternative Parents: Dialkylamines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
• 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.44
• Specific Rotation[α]: -3 ° (C=1, EtOH)
• Flash Point(°C): 61 °C
• Boil Point(°C): 77.5°C
• Molecular Weight: 145.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 145.147 Da
• Monoisotopic Mass: 145.147 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 81.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1