1,3-Butanedithiol, 1-acetate
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1,3-Butanedithiol, 1-acetate
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CAS No:
89534-38-3
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Formula:
C6H12O2S
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Chemical Name:
1,3-Butanedithiol, 1-acetate
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Synonyms:
1,3-Butanedithiol,1-acetate;1-Butanol,3-mercapto-,1-acetate;3-Sulfanylbutyl acetate;3-Mercaptobutyl acetate
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CAS No:
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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