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(S)-(-)-1-(4-Methylphenyl)ethylamine
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  • Name (S)-(-)-1-(4-Methylphenyl)ethylamine
  • EINECS-0
  • CAS No. 27298-98-2
  • Density0.945 g/cm3
  • PSA26.02000
  • LogP2.71500
  • SolubilityN/A
  • Melting Point<-20 °C
  • FormulaC9H13N
  • Boiling Point208.6 °C at 760 mmHg
  • Molecular Weight135.209
  • Flash Point84.2 °C
  • Transport InformationUN 2619 8/PG 2
  • Appearancecolorless to light yellow liquid
  • Safety16-26-27-36/37/39-45
  • Risk Codes20/21/22-34
  • Molecular Structure
    Molecular Structure of 27298-98-2 ((S)-(-)-1-(P-TOLYL)ETHYLAMINE)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data60

(S)-(-)-1-(4-Methylphenyl)ethylamine Synthetic route

122-00-9

para-methylacetophenone

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

Conditions
ConditionsYield
With formate dehydrogenase; Arthrobacter citreus S9 ω-transaminase; ATA-113 ω-transaminase; sodium formate; isopropylamine; NADH; yeast alcohol dehydrogenase pH=7; aq. phosphate buffer; Enzymatic reaction; optical yield given as %ee;99%
Stage #1: para-methylacetophenone With ochrobactrum anthropi ω-transaminases W58L/R417A; isopropylamine In aq. phosphate buffer; dimethyl sulfoxide at 37℃; under 460 Torr; for 8h; pH=7; Enzymatic reaction;
Stage #2: With hydrogenchloride; perchloric acid In water; acetonitrile		92%
With pyridoxal 5'-phosphate; ω-transaminases from ochrobactrum anthropi mutant W58A; isopropylamine In aq. phosphate buffer; dimethyl sulfoxide at 37℃; under 300 Torr; for 7h; pH=7; Kinetics; Reagent/catalyst; Enzymatic reaction; enantioselective reaction;n/a
757195-32-7

(1R)-2-({[(1S)-1-(4-methylphenyl)ethyl]amino}oxy)-1-phenylethanol

A

16355-00-3

(R)-1-phenyl-1,2-ethanediol

B

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

Conditions
ConditionsYield
With hexacarbonyl molybdenum In water; acetonitrile at 85℃; for 1h;A n/a
B 72%
42070-98-4

1-(p-tolyl)ethylamine

A

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

B

586-70-9, 4187-38-6, 27298-98-2, 42070-98-4

(R)-4'-methyl-1-phenylethylamine

Conditions
ConditionsYield
With 6-(1,2:3,4-di-O-isopropylidene-α-D-galactopyranosyl) hydrogen phthalate In isopropyl alcohol Heating;A 65.7%
B n/a
Stage #1: 1-(p-tolyl)ethylamine With N-(1-(R)-phenylethyl)-malonamic acid In acetone Heating;
Stage #2: With hydrogenchloride		A 55%
B n/a
Stage #1: 1-(p-tolyl)ethylamine With 5-(1,2-O-C(CH3)2-3,6-anhydro-α-D-glucofuranose)-H-phthalate In methanol for 0.05h; Heating;
Stage #2: With hydrogenchloride
17640-21-0

isopropyl methoxyacetate

42070-98-4

1-(p-tolyl)ethylamine

A

296236-17-4

2-methoxy-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

B

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

Conditions
ConditionsYield
With Novozym 435 at 23℃; for 3h; Molecular sieve; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;A 45%
B 45%
With Candida antacrtica lipase B at 20℃; Enzymatic reaction; optical yield given as %ee;
42070-98-4

1-(p-tolyl)ethylamine

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

Conditions
ConditionsYield
With D-(+)-camphoric acid
With N-Ac-Leu

(1S,2R)-1-Phenyl-2-[1-p-tolyl-eth-(E)-ylideneamino]-propan-1-ol

A

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

B

586-70-9, 4187-38-6, 27298-98-2, 42070-98-4

(R)-4'-methyl-1-phenylethylamine

Conditions
ConditionsYield
With platinum(IV) oxide; sodium periodate; hydrogen 1.) C6H6, 2.) CH3OH, RT, 5 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

(1R,2S)-1-Phenyl-2-[1-p-tolyl-eth-(E)-ylideneamino]-propan-1-ol

A

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

B

586-70-9, 4187-38-6, 27298-98-2, 42070-98-4

(R)-4'-methyl-1-phenylethylamine

Conditions
ConditionsYield
With platinum(IV) oxide; sodium periodate; hydrogen 1.) C6H6, 2.) CH3OH, RT, 5 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
122-00-9

para-methylacetophenone

A

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

B

586-70-9, 4187-38-6, 27298-98-2, 42070-98-4

(R)-4'-methyl-1-phenylethylamine

Conditions
ConditionsYield
Stage #1: para-methylacetophenone With [((R)-tol-binap)RuCl2(DMF)x]; ammonia; ammonium formate In methanol at 85℃; for 21h; Leuckart-Wallach reaction;
Stage #2: With hydrogenchloride In ethanol for 1h; Heating; Title compound not separated from byproducts;
Stage #1: para-methylacetophenone With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; reductive amination;
Stage #2: racemate resolution; Further stages.;
Stage #1: para-methylacetophenone With 2-Hydroxybenzylamine; C24H34N2O2 In toluene at 110℃; for 72h;
Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 24h; Overall yield = 52 %;		A n/a
B n/a
54582-23-9

1-p-tolylethanone oxime

A

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

B

586-70-9, 4187-38-6, 27298-98-2, 42070-98-4

(R)-4'-methyl-1-phenylethylamine

Conditions
ConditionsYield
Stage #1: 1-p-tolylethanone oxime With diphenylsilane; silver trifluoromethanesulfonate In 1,2-dimethoxyethane at 20℃; for 40h;
Stage #2: With hydrogenchloride In methanol; 1,2-dimethoxyethane Further stages. Title compound not separated from byproducts.;
937371-81-8

(E)-1-(4-methylphenyl)ethanone O-benzyl oxime

27298-98-2

(S)-1-(4-methylphenyl)ethylamine

Conditions
ConditionsYield
With sodium tetrahydroborate; borane; enantiopure spiroborate ester In 1,4-dioxane for 36h;

(S)-(-)-1-(4-Methylphenyl)ethylamine Specification

The (S)-(-)-1-(p-Tolyl)ethylamine, with the CAS registry number 27298-98-2, is also known as (S)-(-)-alpha,4-Dimethylbenzylamine. It belongs to the product categories of Chiral; API intermediates; Amines (Chiral); Asymmetric Synthesis; Chiral Building Blocks; For Resolution of Acids; Optical Resolution; Synthetic Organic Chemistry; Amines; Chiral Building Blocks; Organic Building Blocks. This chemical's molecular formula is C9H13N and molecular weight is 135.21. Its systematic name is called (1S)-1-(4-methylphenyl)ethanamine.

Physical properties of (S)-(-)-1-(p-Tolyl)ethylamine: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.18; (4)ACD/LogD (pH 7.4): -0.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.08; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 44.16 cm3; (14)Molar Volume: 142.9 cm3; (15)Surface Tension: 35.6 dyne/cm; (16)Density: 0.945 g/cm3; (17)Flash Point: 84.2 °C; (18)Enthalpy of Vaporization: 44.48 kJ/mol; (19)Boiling Point: 208.6 °C at 760 mmHg; (20)Vapour Pressure: 0.212 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it may cause burns. You should keep it away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please 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)SMILES: N[C@H](c1ccc(cc1)C)C
(2)InChI: InChI=1/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
(3)InChIKey: UZDDXUMOXKDXNE-QMMMGPOBBK

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