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Heptanoic acid,3-methyl-, (3S)-

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Name

Heptanoic acid,3-methyl-, (3S)-

EINECS N/A
CAS No. 59614-85-6 Density 0.927 g/cm3
PSA 37.30000 LogP 2.28740
Solubility N/A Melting Point N/A
Formula C8H16O2 Boiling Point 234.584 °C at 760 mmHg
Molecular Weight 144.214 Flash Point 116.564 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59614-85-6 ((S)-3-METHYLHEPTANOIC ACID) Hazard Symbols N/A
Synonyms

Heptanoicacid, 3-methyl-, (S)-;(-)-3-Methylheptanoic acid;(S)-(-)-3-Methylheptanoicacid;(S)-3-Methylheptanoic acid;

Article Data 32

Heptanoic acid,3-methyl-, (3S)- Synthetic route

84817-84-5

3-methylideneheptanoic acid

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With C38H36IrO2P; hydrogen; caesium carbonate In butan-1-ol at 65℃; under 2280.15 Torr; enantioselective reaction;99%
913962-59-1

(1'S,2'S,3S)-N-(2'-hydroxy-1'-methyl-2'-phenylethyl)-N,3-dimethylheptanamide

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With sulfuric acid In 1,4-dioxane for 6h; Heating;88%
116370-22-0

S-3-methyl-6-heptenoic acid

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In ethyl acetate under 2585.7 Torr; for 2h;87%

(S)-(4-methyloct-1-ene-1,1-diyl)dibenzene

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With potassium permanganate; sodium periodate; potassium carbonate In water; tert-butyl alcohol at 20℃; for 6h; pH=8 - 9; Reagent/catalyst; Solvent;84%
59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With potassium permanganate; acetic acid In acetone Ambient temperature;81%
With hydrogenchloride; Ca(OCl2)2 In tetrachloromethane for 5h;

C32H39NO3

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With lithium hydroxide In tetrahydrofuran; water at 20℃; for 10h;71%
109622-00-6

methyl (S)-3-methyl-5-oxoheptanoate

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With potassium hydroxide; hydrazinium sulfate In water; diethylene glycol for 18.5h;61%
99439-79-9

(S)-(-)-methyl 3-methylheptanoate

59614-85-6

(-)-(S)-3-methylheptanoic acid

109-65-9

1-bromo-butane

(S)-1-crotonoyl-2-(1-hydroxy-1-methylethyl)pyrrolidine

A

59614-85-6

(-)-(S)-3-methylheptanoic acid

B

57403-74-4

(R)-3-methylheptanoic acid

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene from -40 deg C to room temp.; Yield given. Yields of byproduct given;
108509-68-8

(S)-1-((1S,5R,7R)-10,10-Dimethyl-3,3-dioxo-3λ6-thia-4-aza-tricyclo[5.2.1.01,5]dec-4-yl)-3-methyl-heptan-1-one

59614-85-6

(-)-(S)-3-methylheptanoic acid

Conditions
ConditionsYield
With lithium hydroxide In tetrahydrofuran; water for 18h; Ambient temperature; Yield given;

Heptanoic acid,3-methyl-, (3S)- Specification

The Heptanoic acid, 3-methyl-, (3S)-, with the CAS registry number of 59614-85-6, is also known as (S)-3-Methylheptanoic acid. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. What's more, its systematic name is called (3S)-3-Methylheptanoic acid.

Physical properties about Heptanoic acid, 3-methyl-, (3S)- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 119; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 40.635 cm3; (15)Molar Volume: 155.592 cm3; (16)Surface Tension: 31.844 dyne/cm; (17)Density: 0.927 g/cm3; (18)Flash Point: 116.564 °C; (19)Enthalpy of Vaporization: 51.916 kJ/mol; (20)Boiling Point: 234.584 °C at 760 mmHg; (21)Vapour Pressure: 0.018 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C[C@H](CCCC)C
(2) InChI: InChI=1/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
(3) InChIKey: DVESMWJFKVAFSP-ZETCQYMHBQ

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