3-Mercapto-3-methylbutanol
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3-Mercapto-3-methylbutanol
structure -
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CAS No:
34300-94-2
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Formula:
C5H12OS
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Chemical Name:
3-Mercapto-3-methylbutanol
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Synonyms:
1-Butanol,3-mercapto-3-methyl-;3-Mercapto-3-methyl-1-butanol;3-Mercapto-3-methylbutanol;3-Methyl-3-sulfanylbutan-1-ol;3-Sulfanyl-3-methylbutan-1-ol
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CAS No:
Description
3-methyl-3-sulfanylbutan-1-ol is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has a role as a plant metabolite and a mammalian metabolite. It is an alkanethiol, a primary alcohol and a volatile organic compound.
Characteristics
59.03000
1.07720
COLORLESS LIQUID
0.985 g/mL at 20 °C
190℃
68.8ºC
n 20/D 1.480
1.014e+004 mg/L @ 25 °C (est)|soluble in water at 10 g/l at 20°C, white petrolatum at <100 g/kg at 20°C, acetone and 95% ethanol at 20°C
10.92±0.10
Safety Information
3
22-41
26-39
Xn
|Danger|H302 (48.39%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 156 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Mercapto-3-methylbutanol Use and Manufacturing
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents
Computed Properties
Molecular Weight:120.22
XLogP3:0.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:120.06088618
Monoisotopic Mass:120.06088618
Topological Polar Surface Area:21.2
Heavy Atom Count:7
Complexity:52
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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