4-Methoxy-2-methyl-2-butanethiol

Base Information

• Chemical Name: 4-Methoxy-2-methyl-2-butanethiol
• CAS No.: 94087-83-9
• Molecular Formula: C6H14 O S
• Molecular Weight: 134.2398
• Hs Code.: 2930909090
• European Community (EC) Number: 301-977-9
• UNII: X72J2YFL9Y
• DSSTox Substance ID: DTXSID9052634
• Nikkaji Number: J368.082G
• Wikidata: Q18455502
• Metabolomics Workbench ID: 47255
• Mol file: 94087-83-9.mol

Synonyms:4-Methoxy-2-methyl-2-butanethiol;4-Methoxy-2-methylbutane-2-thiol;94087-83-9;2-Butanethiol, 4-methoxy-2-methyl-;4-methoxy-2-methyl-butane-2-thiol;EINECS 301-977-9;4-Methoxy-2-methyl-2-mercaptobutane;UNII-X72J2YFL9Y;X72J2YFL9Y;4-methoxy-2-methylbutanethiol-2;SCHEMBL1770703;DTXSID9052634;FEMA NO. 3785;4-methoxy-2-methyl butane thiol;CHEBI:193637;1-Methoxy-3-methylbutane-3-thiol;2-butanotiol, 4-metoxi-2-metil-;AKOS006287903;4-Methoxy-2-methyl-2-butanethiol, 9CI;2-MERCAPTO-4-METHOXY-2-METHYLBUTANE;FT-0618876;4 - methoxy - 2 - methylbutane - 2 - thiol;4-METHOXY-2-METHYL-2-BUTANETHIOL [FHFI];4-Methoxy-2-methyl-2-butanethiol, analytical standard;Q18455502

Chemical Property of 4-Methoxy-2-methyl-2-butanethiol

Chemical Property:

• Vapor Pressure: 3.31mmHg at 25°C
• Boiling Point: 159.1°Cat760mmHg
• Flash Point: 50°C
• PSA: 48.03000
• Density: 0.906g/cm³
• LogP: 1.73130
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 134.07653624
• Heavy Atom Count: 8
• Complexity: 61.5

Purity/Quality:

99% ^*data from raw suppliers

4-METHOXY-2-METHYL-2-BUTANETHIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CCOC)S
• Chemical Structure: 4-Methoxy-2-methyl-2-butanethiol is an ether with the molecular structure includes a butanethiol backbone with a methoxy (-OCH?) and methyl (-CH?) substituent.
• Sources: Naturally occurring in blackcurrant berries and detected in Spanish virgin olive oils.
• Uses: Primarily used as a flavoring agent, contributing to the aroma of food products, particularly in blackcurrant-flavored products and olive oils.
• References: [1] Occurrence of 4-methoxy-2-methyl-2-butanethiol in blackcurrant (Ribes nigrum L.) berries; DOI ; 10.1002/ffj.3334[2] Concentration of 4-methoxy-2-methyl-2-butanethiol in Spanish virgin olive oils; DOI 10.1016/S0308-8146(98)00094-6; [3] Determination of volatile thiols in virgin olive oil by derivatisation and LC–HRMS, and relation with sensory attributes; DOI 10.1016/j.foodchem.2013.10.072