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Pentanoicacid, 4-mercapto-4-methyl-
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Name

Pentanoicacid, 4-mercapto-4-methyl-

 EINECS N/A
CAS No. 140231-31-8 Density 1.087 g/cm3
PSA 76.10000 LogP 1.55960
Solubility N/A Melting Point N/A
Formula C6H12O2S Boiling Point 256.438 °C at 760 mmHg
Molecular Weight 148.226 Flash Point 108.89 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 140231-31-8 (4-MERCAPTO-4-METHYLVALERIC ACID) Hazard Symbols N/A
Synonyms

4-Mercapto-4-methylpentanoic acid;4-Methyl-4-sulfanylpentanoic acid;

Article Data 5

Pentanoicacid, 4-mercapto-4-methyl- Synthetic route

131237-84-8

4-mercapto-4-methylvaleronitrile

140231-31-8

4-mercapto-4-dimethylpentanoic acid

Conditions
ConditionsYield
With sodium hydroxide In ethanol; water Heating / reflux;39%
With sodium hydroxide In ethanol Heating;10 g
3772-13-2

2,2-dimethylthiirane

124-38-9

carbon dioxide

140231-31-8

4-mercapto-4-dimethylpentanoic acid

Conditions
ConditionsYield
With sodium hydroxide; n-butyllithium; sodium sulfate In tetrahydrofuran; hydrogenchloride; ethanol; water; ethyl acetate; acetonitrile39%
4-methyl-3-pentanoic acid

4-methyl-3-pentanoic acid

140231-31-8

4-mercapto-4-dimethylpentanoic acid

Conditions
ConditionsYield
With hydrogen sulfide; sulfur at 180℃;
17356-08-0

thiourea

89795-03-9, 7210-38-0

methyl 4-hydroxy-4-methylpentanoate

140231-31-8

4-mercapto-4-dimethylpentanoic acid

Conditions
ConditionsYield
Stage #1: thiourea; methyl 4-hydroxy-4-methylpentanoate With hydrogenchloride In water for 24h; Reflux;
Stage #2: With water; lithium hydroxide In methanol Reflux;
140231-31-8

4-mercapto-4-dimethylpentanoic acid

86770-74-3

11-amino-3,6,9-trioxaundecanol

C14H29NO5S

Conditions
ConditionsYield
Stage #1: 4-mercapto-4-dimethylpentanoic acid With dmap; acetic anhydride; triethylamine In acetonitrile for 0.533333h;
Stage #2: 11-amino-3,6,9-trioxaundecanol In acetonitrile for 18h;		96%
140231-31-8

4-mercapto-4-dimethylpentanoic acid

N-acetyl calicheamicin

4-(((E)-2-((1R,8S,Z)-8-(((2R,3R,4R,5S,6R)-5-((((2S,4S,5S,6R)-5-((4-(((2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)thio)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)amino)-3-(((2S,4S,5S)-5-(N-ethylacetamido)-4-methoxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1-hydroxy-10-((methoxycarbonyl)amino)-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-13-ylidene)ethyl)disulfanyl)-4-methylpentanoic acid

Conditions
ConditionsYield
With triethylamine In acetonitrile at -15 - 20℃;90.5%
2127-03-9

2,2'-dipyridyldisulphide

140231-31-8

4-mercapto-4-dimethylpentanoic acid

4-(2-pyridylldisulfanyl)-4-methylvaleric acid

Conditions
ConditionsYield
With sodium phosphate In methanol for 6h; pH=7.5;87%
In methanol; aq. phosphate buffer for 6h; pH=7.5;87%
In methanol; aq. phosphate buffer for 6h; pH=7.5;87%
In methanol; aq. phosphate buffer for 6h; pH=7.5;87%
2949-92-0

methanethiosulfonic acid S-methyl ester

140231-31-8

4-mercapto-4-dimethylpentanoic acid

796073-55-7

N-methyl-N-[4-methyl-(4-methyldithio)-1-oxopropyl]-L-alanine

Conditions
ConditionsYield
In methanol at 0 - 20℃; pH=6 - 7.5; aq. phosphate buffer;83%
With sodium carbonate In ethanol; water at 20℃; for 3h;70%
With sodium carbonate In ethanol; water at 0℃; for 3h;70%
140231-31-8

4-mercapto-4-dimethylpentanoic acid

929-06-6

2-(2-Aminoethoxy)ethanol

C10H21NO3S

Conditions
ConditionsYield
Stage #1: 4-mercapto-4-dimethylpentanoic acid With dmap; acetic anhydride; triethylamine In acetonitrile for 0.5h;
Stage #2: 2-(2-Aminoethoxy)ethanol In acetonitrile for 20h;		69%
Stage #1: 4-mercapto-4-dimethylpentanoic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane for 0.166667h;
Stage #2: 2-(2-Aminoethoxy)ethanol In dichloromethane for 19h;
140231-31-8

4-mercapto-4-dimethylpentanoic acid

57260-73-8

N-BOC-1,2-diaminoethane

C13H26N2O3S

Conditions
ConditionsYield
Stage #1: 4-mercapto-4-dimethylpentanoic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.166667h;
Stage #2: N-BOC-1,2-diaminoethane In dichloromethane for 24h;		67%

Pentanoicacid, 4-mercapto-4-methyl- Specification

The Pentanoicacid, 4-mercapto-4-methyl-, with the CAS registry number 140231-31-8, is also known as 4-Mercapto-4-methylpentanoic acid. This chemical's molecular formula is C6H12O2S and molecular weight is 148.22. What's more, its systematic name is 4-Methyl-4-sulfanylpentanoic acid and it belongs to the product category of Small Molecule. 

Physical properties of Pentanoicacid, 4-mercapto-4-methyl- are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 76.1 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 39.273 cm3; (15)Molar Volume: 136.298 cm3; (16)Polarizability: 15.569×10-24 cm3; (17)Surface Tension: 38.544 dyne/cm; (18)Density: 1.087 g/cm3; (19)Flash Point: 108.89 °C; (20)Enthalpy of Vaporization: 54.384 kJ/mol; (21)Boiling Point: 256.438 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(S)(C)C
(2)InChI: InChI=1/C6H12O2S/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
(3)InChIKey: SYIFSIGCMOMQRB-UHFFFAOYSA-N

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