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Cas Database |
| Name |
(S)-1-Phenyl-2-propanol |
EINECS | N/A |
| CAS No. | 1517-68-6 | Density | 0.996 g/cm3 |
| PSA | 20.23000 | LogP | 1.60990 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H12O | Boiling Point | 220 °C at 760 mmHg |
| Molecular Weight | 136.194 | Flash Point | 85 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 23-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzeneethanol,a-methyl-, (S)-;(+)-(S)-1-Phenyl-2-propanol;Phenethylalcohol, a-methyl-, (S)-(+)- (8CI);(S)-(+)-Benzylmethylcarbinol;(S)-1-Phenyl-2-propanol;(+)-1-Phenyl-2-propanol;(+)-a-Methylbenzeneethanol;(+)-a-Methylphenethyl alcohol;(S)-(+)-1-Phenyl-2-propanol; |
Article Data | 144 |
(S)-1-Phenyl-2-propanol Synthetic route
| Conditions | Yield |
|---|---|
| With secondary alcohol dehydrogenase from Thermoanaerobacter ethanolicus W110I mutant; nicotinamide adenine dinucleotide phosphate In isopropyl alcohol at 50℃; for 6h; pH=8; Reagent/catalyst; Enzymatic reaction; enantioselective reaction; | 100% |
| With Kluyveromyces marxianus CBS 6556 In ethanol at 30℃; for 96h; Microbiological reaction; Yeast maintenance medium; Enzymatic reaction; optical yield given as %ee; enantioselective reaction; | 98% |
| With Tween 80; bakers' yeast; Sucrose at 25 - 32℃; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene With magnesium In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; Stage #2: With copper(l) cyanide In tetrahydrofuran at -35℃; for 0.5h; Stage #3: (S)-Propylene oxide In tetrahydrofuran at -35 - 20℃; for 1.5h; | 98% |
| Stage #1: bromobenzene With n-butyllithium In tetrahydrofuran; hexane at -70℃; for 0.333333h; Stage #2: (S)-Propylene oxide In tetrahydrofuran; hexane at -50 - 20℃; for 1.83333h; | 71% |
- 1517-68-6
(S)-1-phenylpropan-2-ol
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol for 48h; | 95% |
- 61393-94-0
(R)-2-benzyloxirane
- 1517-68-6
(S)-1-phenylpropan-2-ol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran for 2h; Heating; | 92% |
| With lithium aluminium tetrahydride In diethyl ether for 2h; Heating; | 86% |
| With sodium tetrahydroborate In ethanol for 2h; Reflux; regioselective reaction; | 81% |
| Conditions | Yield |
|---|---|
| With formic acid; triethylamine; Pd0-EnCatTM In ethyl acetate at 23℃; for 3h; | 90% |
| Multi-step reaction with 2 steps 1: aq. K2CO3 / Heating 2: (i) PBr5, CHCl3, (ii) Zn-Cu, aq. HCl View Scheme |
- 917-54-4
methyllithium
- 122-78-1
phenylacetaldehyde
A
- 1517-68-6
(S)-1-phenylpropan-2-ol
B
- 1572-95-8
(R)-1-phenyl-propan-2-ol
| Conditions | Yield |
|---|---|
| With triisopropoxytitanium(IV) chloride; (Sa)-2'-((S)-hydroxy(phenyl)methyl)-[1,1'-binaphthalen]-2-ol In diethyl ether; hexane at -20℃; for 0.166667h; enantioselective reaction; | A n/a B 80% |
| Stage #1: methyllithium; phenylacetaldehyde With (Sa)-2'-[(R)-hydroxy(phenyl)methyl]-(1,1'-binaphthalen)-2-ol; titanium(IV)isopropoxide In toluene at -40℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride In water Inert atmosphere; optical yield given as %ee; enantioselective reaction; |
| Conditions | Yield |
|---|---|
| Stage #1: phenylmagnesium bromide With copper(l) cyanide In diethyl ether at -35℃; for 0.5h; Stage #2: (S)-Propylene oxide In diethyl ether at -35 - 20℃; for 1.5h; | 74% |
- 873-66-5
1-propenylbenzene
- 74-88-4
methyl iodide
A
- 74365-65-4
(2S,3S)-(-)-erythro-3-phenyl-2-butanol
B
- 1517-68-6
(S)-1-phenylpropan-2-ol
| Conditions | Yield |
|---|---|
| Stage #1: 1-propenylbenzene; methyl iodide With (R,R)-(−)-2,3-bis(t-butylmethylphosphino)quinoxaline; potassium methanolate; bis(pinacol)diborane; copper(l) chloride In tetrahydrofuran at 25℃; for 12h; Glovebox; Stage #2: With sodium peroxoborate tetrahydrate In tetrahydrofuran; water at 0 - 25℃; for 6h; Solvent; Glovebox; enantioselective reaction; | A 70% B n/a |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid; (R,R)-dihydroborate In hexane at -20℃; for 48h; Title compound not separated from byproducts; | A n/a B 69% |
| With nicotinamide adenine dinucleotide; rat liver homogenate supernatant at 37℃; Product distribution; other catalysts; | |
| With lithium aluminium tetrahydride; crowned 2,2'-dihydroxy-1,1'-binaphthyl (S,S)-4 In tetrahydrofuran at 0℃; for 24h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
- 1517-68-6
(S)-1-phenylpropan-2-ol
| Conditions | Yield |
|---|---|
| With tert.-butyl lithium In tetrahydrofuran at -78℃; for 0.166667h; | 67% |
(S)-1-Phenyl-2-propanol Specification
The Benzeneethanol, α-methyl-, (αS)-, with the CAS registry number 1517-68-6, is also known as . It belongs to the product categories of Chiral Building Blocks; Simple Alcohols (Chiral); Synthetic Organic Chemistry. This chemical's molecular formula is C9H12O and molecular weight is 136.19. Its systematic name is called (2S)-1-phenylpropan-2-ol. You should keep container tightly closed and in a well-ventilated place.
Physical properties of Benzeneethanol, α-methyl-, (αS)-: (1)ACD/LogP: 1.71; (2)#H bond acceptors: 1; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 3; (5)Index of Refraction: 1.525; (6)Molar Refractivity: 41.92 cm3; (7)Molar Volume: 136.6 cm3; (8)Surface Tension: 37.3 dyne/cm; (9)Density: 0.996 g/cm3; (10)Flash Point: 85 °C; (11)Enthalpy of Vaporization: 48.24 kJ/mol; (12)Boiling Point: 220 °C at 760 mmHg; (13)Vapour Pressure: 0.067 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-phenyl-propan-2-ol. The yield is about 43%.
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Uses of Benzeneethanol, α-methyl-, (αS)-: it can be used to produce (+)(S)-2-chloro-1-phenyl-propane at temperature of 20 - 30 °C. This reaction will need reagent SOCl2 with reaction time of 26 hours. The yield is about 65%.
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When you are using this chemical, please be cautious about it as the following:
You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In addition, you must avoid contacting it with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H](Cc1ccccc1)C
(2)InChI: InChI=1/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
(3)InChIKey: WYTRYIUQUDTGSX-QMMMGPOBBT
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