3-Mercapto-3-methyl-1-butanol supplier

Name
3-MERCAPTO-3-METHYLBUTANOL
EINECS
CAS No. 34300-94-2
Article Data7
CAS DataBase
Density 0.979 g/cm³
Solubility
Melting Point
Formula C₅H₁₂OS
Boiling Point 190.1 °C at 760 mmHg
Molecular Weight 120.216
Flash Point 68.8 °C
Transport Information
Appearance COLORLESS LIQUID
Safety 26-39
Risk Codes 22-41
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Mercapto-3-methyl-1-butanol;3-Mercapto-3-methylbutanol;3-Methyl-3-sulfanylbutan-1-ol;
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%)

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

: 104-55-2
3-phenyl-propenal

: 444880-01-7
(E)-2-(2-phenyl-ethenyl)-4,4-dimethyl-1,3-oxathiane

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at 20℃; for 0.666667h;	99%

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

: 112-76-5
Stearoyl chloride

: 943221-57-6
3-methyl-3-sulfanylbutyl octadecanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	98.4%

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

: 111-64-8
n-octanoic acid chloride

: 943221-47-4
3-methyl-3-sulfanylbutyl octanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	95.5%

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

: 112-67-4
n-hexadecanoyl chloride

: 943221-55-4
3-methyl-3-sulfanylbutyl hexadecanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	95%

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

: 112-64-1
tetradecanoyl chloride

: 943221-53-2
3-methyl-3-sulfanylbutyl tetradecanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	94%

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

: 75-36-5
acetyl chloride

: 50746-09-3
3-mercapto-3-methylbutyl acetate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	89.5%

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

: 112-13-0
n-decanoyl chloride

: 943221-49-6
3-methyl-3-sulfanylbutyl decanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	89.4%
In dichloromethane at 22℃; for 18h;	89.4%

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

: 108-98-5
thiophenol

: 3-methyl-3-(phenyldisulfanyl)butan-1-ol

Conditions

Conditions	Yield
With tetra-O-acetyl riboflavin; pyridine In methanol; water at 25℃; under 760.051 Torr; for 48h; Irradiation; Green chemistry; chemoselective reaction;	88%

: 2637-34-5
2-Mercaptopyridine

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

: 3-methyl-3-(pyridin-2-yldisulfanyl)butan-1-ol

Conditions

Conditions	Yield
With tetra-O-acetyl riboflavin; pyridine In methanol; water at 25℃; under 760.051 Torr; for 24h; Irradiation; Green chemistry; chemoselective reaction;	87%

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

: 141-75-3
butyryl chloride

: 612071-26-8
3-methyl-3-sulfanylbutyl butanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	86.8%

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

: 262268-58-6
(E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde

: 561329-03-1
trans-4,4-dimethyl-2-(m-trifluoromethylstyryl)-1,3-oxathiane

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at 20℃; for 1.16667h;	85%

: 24680-50-0, 71277-11-7, 1963-36-6
4-methoxy-trans-cinnamaldehyde

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

: 561329-01-9
trans-2-(p-methoxystyryl)-4,4-dimethyl-1,3-oxathiane

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at 20℃; for 0.833333h;	78%
With boron trifluoride diethyl etherate Condensation;

: 123-73-9
trans-Crotonaldehyde

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

: 561329-05-3
trans-4,4-dimethyl-2-(1-propenyl)-1,3-oxathiane

Conditions

Conditions	Yield
With lithium perchlorate In diethyl ether at 20℃; for 72h;	78%

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

: 142-61-0
Hexanoyl chloride

: 612071-28-0
3-methyl-3-sulfanylbutyl hexanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	78%

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

: N-1,3-benzothiazol-5-yl-6-iodo-4-quinolinamine

: 3-{[4-(1,3-benzothiazol-5-ylamino)-6-quinolinyl]thio}-3-methyl-1-butanol

Conditions

Conditions	Yield
With potassium tert-butylate; bis[2-(diphenylphosphino)phenyl] ether; bis(dibenzylideneacetone)-palladium(0) In N,N-dimethyl-formamide at 100℃; for 2h; Inert atmosphere; Sealed tube;	76%

: 2935-90-2
Methyl 3-mercaptopropionate

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

: methyl 3-((4-hydroxy-2-methylbutan-2-yl)disulfanyl)propanoate

Conditions

Conditions	Yield
With tetra-O-acetyl riboflavin; pyridine In methanol; water at 25℃; under 760.051 Torr; for 48h; Irradiation; Green chemistry; chemoselective reaction;	76%

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

: N-1,3-benzothiazol-5-yl-6-iodo-4-quinazolinamine

: 3-{[4-(1,3-benzothiazol-5-ylamino)-6-quinazolinyl]thio}-3-methyl-1-butanol

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; bis[2-(diphenylphosphino)phenyl] ether In 1,4-dioxane for 2h; Inert atmosphere;	72%
With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; bis[2-(diphenylphosphino)phenyl] ether In 1,4-dioxane for 2h; Inert atmosphere;	72%

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

: 18162-48-6
tert-butyldimethylsilyl chloride

: C11H26OSSi

Conditions

Conditions	Yield
With 1H-imidazole In dichloromethane at 0℃; for 0.5h;	71%
With 1H-imidazole In dichloromethane at 0℃; for 0.5h;	71%

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

: 2127-10-8
5,5'-dinitro-2,2'-disulfanediyl-bis-pyridine

: 3-methyl-3-(2-(5-nitropyridin-2-yl)disulfanyl)butan-1-ol

Conditions

Conditions	Yield
In methanol; dichloromethane at 20℃; for 24h;	68%
In methanol; dichloromethane at 20℃;	68%

: 1569-69-3
Cyclohexanethiol

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

: 3-(cyclohexyldisulfanyl)-3-methylbutan-1-ol

Conditions

Conditions	Yield
With tetra-O-acetyl riboflavin; pyridine In methanol; water at 25℃; under 760.051 Torr; for 48h; Irradiation; Green chemistry; chemoselective reaction;	67%

: 112-16-3
n-dodecanoyl chloride

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

: 943221-51-0
3-methyl-3-sulfanylbutyl dodecanoate

Conditions

Conditions	Yield
In dichloromethane at 22℃; for 18h;	66.2%

: 3981-36-0
3-chloro-DL-alanine

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

: 471-09-0
(+/-)-felinine

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide for 5.5h; Ambient temperature;	65%

: 111-88-6
Octanethiol

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

: 3-(octyldisulfanyl)-3-methylbutan-1-ol

Conditions

Conditions	Yield
With tetra-O-acetyl riboflavin; pyridine In methanol; water at 25℃; under 760.051 Torr; for 24h; Irradiation; Green chemistry; chemoselective reaction;	65%

: C32H34N2O6S

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

: 923928-59-0
C36H42N2O7S2

Conditions

Conditions	Yield
Stage #1: C32H34N2O6S With sulfuryl dichloride; TEA In 1,2-dichloro-ethane Stage #2: In N,N-dimethyl-formamide Stage #3: 3-Methyl-3-sulfanylbutan-1-ol With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide Further stages.;	64%

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

: 55177-35-0
(E)-4-phenyl-2-butenal

: 561329-04-2
trans-4,4-dimethyl-2-(3-phenyl-1-propenyl)-1,3-oxathiane

Conditions

Conditions	Yield
With lithium perchlorate In diethyl ether at 20℃; for 72h;	57%

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

: 49678-04-8
trans-4-bromocinnamaldehyde

: 561329-02-0
trans-2-(p-bromostyryl)-4,4-dimethyl-1,3-oxathiane

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at 20℃; for 0.333333h;	56%

: 821-41-0
5-Hexen-1-ol

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

: 6-((4-hydroxy-2-methylbutan-2-yl)thio)hexan-1-ol

Conditions

Conditions	Yield
With Bromotrichloromethane; bismuth(III) oxide In N,N-dimethyl-formamide at 20℃; for 12h; Irradiation; Green chemistry;	55%

: 100-43-6
4-vinylpyridine

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

: 3-methyl-3-((2-(pyridine-4-yl)ethyl)thio)butan-1-ol

Conditions

Conditions	Yield
With Bromotrichloromethane; bismuth(III) oxide In N,N-dimethyl-formamide at 20℃; for 12h; Irradiation; Green chemistry;	50%

: 100-69-6
2-vinylpyridine

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

: 3-methyl-3-((2-(pyridine-2-yl)ethyl)thio)butan-1-ol

Conditions

Conditions	Yield
With Bromotrichloromethane; bismuth(III) oxide In N,N-dimethyl-formamide at 20℃; for 12h; Irradiation; Green chemistry;	46%

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

: 4-O-(tert-butyldiphenylsilyl)-1-O-(methylthiomethyl)butane

: C26H40O3S2Si

Conditions

Conditions	Yield
Stage #1: 4-O-(tert-butyldiphenylsilyl)-1-O-(methylthiomethyl)butane With triethylamine In dichloromethane at 0℃; for 0.5h; Molecular sieve; Inert atmosphere; Stage #2: With sulfuryl dichloride In dichloromethane at 0℃; for 1h; Molecular sieve; Inert atmosphere; Stage #3: 3-Methyl-3-sulfanylbutan-1-ol Further stages;	26%
Stage #1: 4-O-(tert-butyldiphenylsilyl)-1-O-(methylthiomethyl)butane With triethylamine In dichloromethane at 20℃; for 0.5h; Molecular sieve; Inert atmosphere; Stage #2: With sulfuryl dichloride In dichloromethane at 0℃; for 1h; Molecular sieve; Inert atmosphere; Stage #3: 3-Methyl-3-sulfanylbutan-1-ol Further stages;	26%

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

Product Name

3-MERCAPTO-3-METHYLBUTANOL

Synthetic route

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

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