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Home > Encyclopedia > 1,3-Butanedithiol, 1-acetate

1,3-Butanedithiol, 1-acetate

1,3-Butanedithiol, 1-acetate structure

1,3-Butanedithiol, 1-acetate 

structure
  • CAS No:

    89534-38-3

  • Formula:

    C6H12O2S

  • Chemical Name:

    1,3-Butanedithiol, 1-acetate

  • Synonyms:

    1,3-Butanedithiol,1-acetate;1-Butanol,3-mercapto-,1-acetate;3-Sulfanylbutyl acetate;3-Mercaptobutyl acetate

Description

Clear, colourless liquid; Fruit aroma

1,3-Butanedithiol, 1-acetate Basic Attributes

148.22300

148.22

618-280-3

Characteristics

65.10000

1.25790

1.0729 g/cm3 @ Temp: 20 °C

93 °C @ Press: 25 Torr

77.7ºC

1.455

Slightly soluble in water; soluble in many non-polar solvents|Soluble (in ethanol)

Safety Information

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 91 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,3-Butanedithiol, 1-acetate Use and Manufacturing

Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT;|Flavoring Agents

Computed Properties

Molecular Weight:148.23
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:148.05580079
Monoisotopic Mass:148.05580079
Topological Polar Surface Area:27.3
Heavy Atom Count:9
Complexity:93.1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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