3-Sulfanylhexyl butyrate
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3-Sulfanylhexyl butyrate
structure -
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CAS No:
136954-21-7
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Formula:
C10H20O2S
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Chemical Name:
3-Sulfanylhexyl butyrate
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Synonyms:
Butanoic acid,3-mercaptohexyl ester;3-Sulfanylhexyl butyrate;3-Mercaptohexyl butyrate
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CAS No:
Characteristics
27.3
2.81830
clear liquid
0.966±0.06 g/cm3(Predicted)
272.9±23.0 °C(Predicted)
140ºC
1.46
29.87 mg/L @ 25 °C (est)|insoluble in water; soluble in ethanol and heptane
0.00593mmHg at 25°C
Safety Information
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501
H224
Not Classified
3-Sulfanylhexyl butyrate Use and Manufacturing
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents
Computed Properties
Molecular Weight:204.33
XLogP3:2.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:8
Exact Mass:204.11840105
Monoisotopic Mass:204.11840105
Topological Polar Surface Area:27.3
Heavy Atom Count:13
Complexity:137
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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