3-Mercapto-2-butanol (mixture of isomers) - ≥97%(GC) , CAS No.54812-86-1

CAS: 54812-86-1 Cat. No.: M158761 Peso molecular: 106.18 Número EC: 623-570-8

GRADE & PURITY ≥97%(GC)

Synonyms

FEMA 3502 | 3-sulphur-2-butanol | CHEBI:193944 | SCHEMBL152116 | J-512739 | AKOS015897453 | 3-Mercapto-2-butanol | 3-mercaptobutan-2-ol | FT-0657144 | 2-Mercapto-3-butanol | EN300-94822 | 3-sulanylbutan-2-ol | D91539 | SB46663 | 3-sulfanylbutan-2-ol | M18

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

FEMA 3502 | 3-sulphur-2-butanol | CHEBI:193944 | SCHEMBL152116 | J-512739 | AKOS015897453 | 3-Mercapto-2-butanol | 3-mercaptobutan-2-ol | FT-0657144 | 2-Mercapto-3-butanol | EN300-94822 | 3-sulanylbutan-2-ol | D91539 | SB46663 | 3-sulfanylbutan-2-ol | M18

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488183549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183549
• Sonrisas canónicas: CC(C(C)S)O
• IUPAC Name: 3-sulfanylbutan-2-ol
• InChIKey: MJQWABQELVFQJL-UHFFFAOYSA-N
• INCHI: 1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
• Isómeros SMILES: CC(C(C)S)O
• Peso molecular: 106.18
• Reaxy-Rn: 1731273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731273&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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

• Sensibilidad: Air sensitive
• Índice de refracción: 1.48
• Punto de inflamación (°C): 62 °C
• Punto de ebullición (°C): 66 °C/19 mmHg
• Peso molecular: 106.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 106.045 Da
• Monoisotopic Mass: 106.045 Da
• Topological Polar Surface Area: 21.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 38.500
• 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

Referencias

1. Zhiyong Xiong, Bingzhi Guo, Yongchun Wei, Guoquan Zhang, Lei Wang, Yingnan Chen.  (2023)  Effects of intramolecular proton acceptors located near sulfhydryl groups on sulfhydryl compounds for acrylamide elimination.  FOOD CHEMISTRY,      [PMID:36652794] [10.1016/j.foodchem.2023.135476]

2. Yue Hu, Yingping Li, Yunwen Liao, Xiaohui Jiang, Zhengjun Cheng.  (2020)  Poly(sodium-p-styrenesulfonate)-enhanced fluorescent silver nanoclusters for the assay of two food flavors and silicic acid.  FOOD CHEMISTRY,      [PMID:32146311] [10.1016/j.foodchem.2020.126502]