CAS No.34300-94-2,3-MERCAPTO-3-METHYLBUTANOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	34300-94-2
Name:	3-MERCAPTO-3-METHYLBUTANOL
Article Data:	7

Formula:	C₅H₁₂OS
Molecular Weight:	120.216
Synonyms:	3-Mercapto-3-methyl-1-butanol;3-Mercapto-3-methylbutanol;3-Methyl-3-sulfanylbutan-1-ol;
Density:	0.979 g/cm³
Boiling Point:	190.1 °C at 760 mmHg
Flash Point:	68.8 °C
Appearance:	COLORLESS LIQUID
Hazard Symbols:	Xn
Risk Codes:	22-41
Safety:	26-39
PSA:	59.03000
LogP:	1.07720

Synthetic route

: 59729-24-7
3-mercapto-3-methylbutanoic acid

: 34300-94-2
3-Methyl-3-sulfanylbutan-1-ol

Conditions

Conditions	Yield
(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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride In methanol; diethyl ether	26 g (93%)

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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