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| CAS No.: | 59614-85-6 |
|---|---|
| Name: | (S)-3-METHYLHEPTANOIC ACID |
| Molecular Structure: | |
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| 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 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 84817-84-5
3-methylideneheptanoic acid
- 59614-85-6
(-)-(S)-3-methylheptanoic acid
| 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 | 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 | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethyl acetate under 2585.7 Torr; for 2h; | 87% |
- 59614-85-6
(-)-(S)-3-methylheptanoic acid
| 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 | Yield |
|---|---|
| With potassium permanganate; acetic acid In acetone Ambient temperature; | 81% |
| With hydrogenchloride; Ca(OCl2)2 In tetrachloromethane for 5h; |
- 59614-85-6
(-)-(S)-3-methylheptanoic acid
| 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 | 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
A
- 59614-85-6
(-)-(S)-3-methylheptanoic acid
B
- 57403-74-4
(R)-3-methylheptanoic acid
| 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; |
- 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 | 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