1-Butanethiol - ≥97% , CAS No.109-79-5

CAS: 109-79-5 Cat. No.: B105717 Molecular Weight: 90.19 Beilstein Registry Number: 1730908 EC Number: 203-705-3

GRADE & PURITY ≥97%

Synonyms

n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd | 1-BUTYL MERCAPTAN [HSDB] | AKOS009031443 | InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H | n-BuSH | A802088 | AI3-22954 | n-C4H9SH | EINECS 203-705-3 | EPA Pesticide Chemical Code 125001 | Caswell No. 119D | n-

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

1-Butanethiol is used as a model gaseous analyte for fast-responding membrane-free amperometric gas sensor.

Specifications

Synonyms

n-butyl mercaptan, 1, 2-(14)C, 2-(35) S-labeled cpd | 1-BUTYL MERCAPTAN [HSDB] | AKOS009031443 | InChI=1/C4H10S/c1-2-3-4-5/h5H, 2-4H2, 1H | n-BuSH | A802088 | AI3-22954 | n-C4H9SH | EINECS 203-705-3 | EPA Pesticide Chemical Code 125001 | Caswell No. 119D | n-

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751543
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751543
• Canonical Smiles: CCCCS
• IUPAC Name: butane-1-thiol
• InChIKey: WQAQPCDUOCURKW-UHFFFAOYSA-N
• INCHI: 1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
• Isomeric SMILES: CCCCS
• WGK Germany: 3
• RTECS: EK6300000
• UN Number: 2347
• Packing Group: II
• Molecular Weight: 90.19
• Beilstein: 1730908
• Reaxy-Rn: 1730908
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730908&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiols
• Subclass: Alkylthiols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylthiols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
• 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

• Solubility: Soluble in water (0.59g/L at 20°C).
• Sensitivity: Air Sensitive
• Refractive Index: 1.4410 to 1.4450
• Flash Point(°F): 35.6℉
• Flash Point(°C): 2℃
• Boil Point(°C): 98.4°C
• Melt Point(°C): -116°C
• Molecular Weight: 90.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 90.0503 Da
• Monoisotopic Mass: 90.0503 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 13.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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