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| CAS No.: | 427-49-6 |
|---|---|
| Name: | alpha-Cyclopentylmandelic acid |
| Article Data: | 15 |
| Molecular Structure: | |
|
|
|
| Formula: | C13H16O3 |
| Molecular Weight: | 220.268 |
| Synonyms: | Mandelicacid, a-cyclopentyl- (6CI,7CI,8CI);Mandelic acid, α-cyclopentyl;2-Cyclopentyl-2-hydroxy-2-(phenyl)acetic acid;Cyclopentylphenylglycolic acid;NSC 96637;a-Cyclopentylmandelic acid;Cyclopentyl-hydroxy-phenyl-acetic acid;α-Cyclopentyl-DL-mandelic Acid; |
| EINECS: | 207-047-8 |
| Density: | 1.247 g/cm3 |
| Melting Point: | 144-150 °C |
| Boiling Point: | 395.6 °C at 760 mmHg |
| Flash Point: | 207.2 °C |
| Appearance: | white to beige powder |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 34 |
| Safety: | 45-36/37/39-26 |
| PSA: | 57.53000 |
| LogP: | 2.14900 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | A 3.87 g B 92% |
- 611-73-4
Benzoylformic acid
- 33240-34-5
cyclopentylmagnesium bromide
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| In diethyl ether at 0 - 20℃; for 24.5h; | 36.4% |
| Stage #1: Benzoylformic acid; cyclopentylmagnesium bromide In diethyl ether at 0 - 20℃; for 24.5h; Stage #2: With hydrogenchloride In diethyl ether; water | 36.4% |
- 19833-96-6
2-Cyclopentyl-2-hydroxy-2-phenylacetic acid methyl ester
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; water at 20℃; Inert atmosphere; | 25% |
- 16098-80-9
2-cyclopentyl-2-hydroxy-2-phenylacetic acid ethyl ester
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol at 20℃; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tetrahydrofuran / 0 - 20 °C 2: KOH / methanol / 20 °C View Scheme |
- 33240-34-5
cyclopentylmagnesium bromide
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tetrahydrofuran / 0 - 20 °C 2: KOH / methanol / 20 °C View Scheme |
- 15206-55-0
methyl 2-oxo-2-phenylacetate
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: iodine; magnesium / tetrahydrofuran / 0 °C / Reflux; Inert atmosphere 1.2: 10 - 20 °C / Inert atmosphere 2.1: sodium hydroxide / water; methanol / 20 °C / Inert atmosphere View Scheme |
- 74240-38-3
Cyclozil chloromethacryloyloxymethylate
A
- 50-00-0
formaldehyd
B
- 108-01-0
2-(N,N-dimethylamino)ethanol
C
- 79-41-4
poly(methacrylic acid)
D
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| With potassium chloride In methanol at 24.9℃; Rate constant; Kinetics; Mechanism; different pH values from 298-323 K, different ion strength of KCl solution; |
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
- 64471-45-0
(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid With D-tyrosine methyl ester In water; acetonitrile at 0℃; for 4h; Reflux; Stage #2: With hydrogenchloride In water; toluene at 40℃; | 83.4% |
| With L-Tyr-OMe In acetonitrile Reflux; | 71% |
| Stage #1: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid With 12-epi-strychnine In methanol at 20℃; Stage #2: With (+)-1-phenylethylamine In ethyl acetate | 33.3% |
- 91189-05-8
N-{[1-(Benzyl)-3-pyrrolidinyl]methyl}-N-methylamine
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap In N,N-dimethyl-formamide at 15 - 20℃; for 2h; Stage #2: N-{[1-(Benzyl)-3-pyrrolidinyl]methyl}-N-methylamine With 4-methyl-morpholine In N,N-dimethyl-formamide at 15 - 20℃; for 1 - 14h; Stage #3: With water for 0.25h; | 75.34% |
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Specification
The Benzeneacetic acid, a-cyclopentyl-a-hydroxy-, with the CAS registry number 427-49-6, is also known as α-Cyclopentylmandelic acid. Its EINECS number is 207-047-8. This chemical's molecular formula is C13H16O3 and formula weight is 220.26. What's more, its IUPAC name is 2-cyclopentyl-2-hydroxy-2-phenylacetic acid. Its systematic name is Cyclopentylphenylglycolic acid.
Physical properties of Benzeneacetic acid, a-cyclopentyl-a-hydroxy- are: (1)ACD/LogP: 2.77 ; (2)ACD/LogD (pH 5.5): 0.34; (3)ACD/LogD (pH 7.4): -0.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.84; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 59.52 cm3; (14)Molar Volume: 176.5 cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.247 g/cm3; (17)Flash Point: 207.2 °C; (18)Enthalpy of Vaporization: 68.11 kJ/mol; (19)Boiling Point: 395.6 °C at 760 mmHg; (20)Vapour Pressure: 5.73E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(C1)C(C2=CC=CC=C2)(C(=O)O)O
(2)InChI: InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
(3)InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N