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3-Mercapto-3-methyl-1-butanol

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Name

3-Mercapto-3-methyl-1-butanol

EINECS N/A
CAS No. 34300-94-2 Density 0.979 g/cm3
PSA 59.03000 LogP 1.07720
Solubility N/A Melting Point N/A
Formula C5H12OS Boiling Point 190.1 °C at 760 mmHg
Molecular Weight 120.216 Flash Point 68.8 °C
Transport Information N/A Appearance COLORLESS LIQUID
Safety 26-39 Risk Codes 22-41
Molecular Structure Molecular Structure of 34300-94-2 (3-MERCAPTO-3-METHYLBUTANOL) Hazard Symbols HarmfulXn
Synonyms

3-Mercapto-3-methyl-1-butanol;3-Mercapto-3-methylbutanol;3-Methyl-3-sulfanylbutan-1-ol;

Article Data 7

3-Mercapto-3-methyl-1-butanol Synthetic route

59729-24-7

3-mercapto-3-methylbutanoic acid

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
(i) LiAlH4, Et2O, (ii) aq. NaOH; Multistep reaction;
74252-98-5

3-benzylthio-3-methyl-1-butanol

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
With sodium In diethyl ether; ammonia at -78℃; for 1.5h;12.1 g
308805-43-8

3-mercapto-3-methylbutanal

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
With Saccharomyces cerevisiae MUCL43729 at 20℃; for 150h;
107-86-8

3,3-dimethyl acrylaldehyde

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 65 percent / triethylamine / 18 h / 20 °C
2: aq. potassium carbonate / methanol / 0.25 h / 20 °C
3: Saccharomyces cerevisiae MUCL43729 / 150 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: piperidine / 24 h / 20 °C / Cooling with ice; Inert atmosphere
2: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 - 20 °C / Inert atmosphere
View Scheme
50746-14-0

β-acetylsulfanyl-isovaleraldehyde

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. potassium carbonate / methanol / 0.25 h / 20 °C
2: Saccharomyces cerevisiae MUCL43729 / 150 h / 20 °C
View Scheme
With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; for 2h; Inert atmosphere;
638-10-8

ethyl 3-methylbut-2-enoate

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 100 percent / EtONa / ethanol / 36 h / 20 - 50 °C
2: LiAlH4 / tetrahydrofuran / 1.5 h / Heating
3: 12.1 g / Na / liquid ammonia; diethyl ether / 1.5 h / -78 °C
View Scheme
377092-98-3

ethyl 3-methyl-3-benzylthiobutanoate

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: LiAlH4 / tetrahydrofuran / 1.5 h / Heating
2: 12.1 g / Na / liquid ammonia; diethyl ether / 1.5 h / -78 °C
View Scheme
541-47-9

3-Methylbutenoic acid

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: piperidine / Heating
2: NaNH2 / liquid ammonia
3: (i) LiAlH4, Et2O, (ii) aq. NaOH
View Scheme
7536-39-2

3-methyl-3-(phenylmethylthio)butanoic acid

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaNH2 / liquid ammonia
2: (i) LiAlH4, Et2O, (ii) aq. NaOH
View Scheme
50746-09-3

3-mercapto-3-methylbutyl acetate

34300-94-2

3-Methyl-3-sulfanylbutan-1-ol

Conditions
ConditionsYield
With hydrogenchloride In methanol; diethyl ether26 g (93%)

3-Mercapto-3-methyl-1-butanol Specification

The 1-Butanol, 3-mercapto-3-methyl-, with the CAS registry number of 34300-94-2, is also known as 3-Mercapto-3-methylbutanol and 3-Mercapto-3-methyl-1-butanol. This chemical's molecular formula is C5H12OS and molecular weight is 120.21. What's more, its IUPAC name is 3-Methyl-3-sulfanylbutan-1-ol. Besides, this chemical is a degradation product of felinine in cat urine and is a putative cat pheromone. And it was also found in Sauvignon blanc wines together with the related compounds 4-Mercapto-4-methylpentan-2-ol and 3-Mercaptohexan-1-ol.

Physical properties about 1-Butanol, 3-mercapto-3-methyl- are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 2.99; (7)ACD/KOC (pH 5.5): 76.4; (8)ACD/KOC (pH 7.4): 76.28; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.53 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 34.61 cm3; (15)Molar Volume: 122.6 cm3; (16)Surface Tension: 33.3 dyne/cm; (17)Density: 0.979 g/cm3; (18)Flash Point: 68.8 °C; (19)Enthalpy of Vaporization: 49.61 kJ/mol; (20)Boiling Point: 190.1 °C at 760 mmHg; (21)Vapour Pressure: 0.15 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. In addition, it has risk of serious damage to eyes. During using it, wear eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: OCCC(S)(C)C
(2) InChI: InChI=1/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
(3) InChIKey: GBCGIJAYTBMFHI-UHFFFAOYAN

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