(S)-(-)-2-Methyl-1-butanol - ≥98% , CAS No.1565-80-6

CAS: 1565-80-6 Cat. No.: M106654 Molecular Weight: 88.15 Beilstein Registry Number: 1718809 EC Number: 216-366-1

GRADE & PURITY ≥98%

Synonyms

L-2-Methyl-1-butanol | (-)-2-methyl-1-butanol | (S)-2-methylbutanol | AKOS024256629 | (S)-2-Methyl-1-butanol | (S)-(-)-2-Methyl-1-butanol | MFCD00064299 | II2QJB35IC | (S)-(-)-2-Methylbutanol, >=95.0% (sum of enantiomers, GC) | EINECS 216-366-1 | (S)-2-me

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

L-2-Methyl-1-butanol | (-)-2-methyl-1-butanol | (S)-2-methylbutanol | AKOS024256629 | (S)-2-Methyl-1-butanol | (S)-(-)-2-Methyl-1-butanol | MFCD00064299 | II2QJB35IC | (S)-(-)-2-Methylbutanol, >=95.0% (sum of enantiomers, GC) | EINECS 216-366-1 | (S)-2-me

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192161
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192161
• Canonical Smiles: CCC(C)CO
• IUPAC Name: (2S)-2-methylbutan-1-ol
• InChIKey: QPRQEDXDYOZYLA-YFKPBYRVSA-N
• INCHI: 1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
• Isomeric SMILES: CC[C@H](C)CO
• WGK Germany: 3
• UN Number: 1105
• Molecular Weight: 88.15
• Beilstein: 1718809
• Reaxy-Rn: 1718810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718810&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: 2-methylbutan-1-ol

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

• Solubility: Water solubility: slightly soluble; Soluble in acetone, miscible with alcohol and ether
• Sensitivity: Sensitive to air
• Refractive Index: 1.409-1.411
• Specific Rotation[α]: -5.5 ° (neat)
• Flash Point(°F): 111.2 °F
• Flash Point(°C): 43℃
• Boil Point(°C): 128°C
• Melt Point(°C): -70°C
• Molecular Weight: 88.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 88.0888 Da
• Monoisotopic Mass: 88.0888 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 27.100
• 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

References

1. Guangyao Li, Mingcong Xu, Siyu Zhang, Guang Yang, Wei Li.  (2022)  Reversible Controlling the Supramolecular Chirality of Side Chain Azobenzene Polymers: Chiral Induction and Modulation.  MACROMOLECULAR RAPID COMMUNICATIONS,  43  (6): (2100904).  [PMID:35133021] [10.1002/marc.202100904]