CAS No.59614-85-6,(S)-3-METHYLHEPTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59614-85-6
Name:	(S)-3-METHYLHEPTANOIC ACID
Article Data:	32

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
Synonyms:	Heptanoicacid, 3-methyl-, (S)-;(-)-3-Methylheptanoic acid;(S)-(-)-3-Methylheptanoicacid;(S)-3-Methylheptanoic acid;
Density:	0.927 g/cm³
Boiling Point:	234.584 °C at 760 mmHg
Flash Point:	116.564 °C
PSA:	37.30000
LogP:	2.28740

Synthetic route

: 84817-84-5
3-methylideneheptanoic acid

: 59614-85-6
(-)-(S)-3-methylheptanoic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 61169-84-4, 1070-32-2, 99427-18-6, 111767-94-3
(S)-3-methylheptan-1-ol

: 59614-85-6
(-)-(S)-3-methylheptanoic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

...Expand

: 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

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

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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