Name: 2-acetyl-3,4,5,6-tetrahydropyridine,2-acetyl-3,4,5,6-tetrahydropyridine,1-(3,4,5,6-tetrahydro-2-pyridinyl)-Ethanone
SKU: 27300-27-2

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Basic Information

Molecular Structure:
CAS No.:	27300-27-2
Name:	2-acetyl-3,4,5,6-tetrahydropyridine,2-acetyl-3,4,5,6-tetrahydropyridine,1-(3,4,5,6-tetrahydro-2-pyridinyl)-Ethanone
Article Data:	8

Formula:	C₇H₁₁NO
Molecular Weight:	125.17
Synonyms:	Ketone,methyl 3,4,5,6-tetrahydro-2-pyridyl (8CI);2-Acetyl-3, 4, 5, 6-tetrahydropyridine;
Density:	1.06 g/cm³
Boiling Point:	204.9 °C at 760 mmHg
Flash Point:	77.2 °C
PSA:	29.43000
LogP:	0.63590

Synthetic route

: 208102-58-3
2-(1-hydroxy-2-oxo-1-propyl)pyrrolidine

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
With phosphate buffer pH 9.0 at 100℃; for 0.5h; var. pH;	35%
With phosphate buffer pH 9.0 at 100℃; for 0.5h;

: 1462-93-7
2-ethyl-3,4,5,6-tetrahydropyridine

A: 2-ethyl-5,6-dihydropyridine-3(4H)-one

B: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
Stage #1: 2-ethyl-3,4,5,6-tetrahydropyridine With tert.-butylhydroperoxide; selenium(IV) oxide In dichloromethane at 20℃; for 9h; Stage #2: With triphenylphosphine In dichloromethane at 0℃; for 12h;	A n/a B 25%

: 5,6-Bis-[(E)-isopropylimino]-heptylamine

A: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

B: 25343-57-1
1-(1,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
With oxalic acid In diethyl ether Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 5724-81-2
1-pyrroline

: 116-09-6
hydroxy-2-propanone

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
at 100℃; for 0.5h; phosphate buffer pH 7.0;

: 2280-44-6
D-Glucose

: 147-85-3
L-proline

A: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

B: 25343-57-1
1-(1,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

C: 431-03-8
dimethylglyoxal

D: 85213-22-5
2-acetyl-1-pyrrolidine

E: 2-propanoyl-1-pyrroline

F: 1-(3,4,5,6-tetrahydro-2-pyridyl)-1-propanone

Conditions

Conditions	Yield
With phosphate buffer pH=7.0 In water at 160℃; for 0.166667h; flavor contribution and formation of intense roast-smelling odorants;

...Expand

: 163679-97-8
6-(1,1-dimethoxy)ethyl-2,3,4,5-tetrahydropyridine

A: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

B: 25343-57-1
1-(1,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
With hydrogenchloride In dichloromethane for 24h;

: 3038-89-9
Δ1-piperidein-6-carboxylate

: 78-98-8
2-oxopropanal

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
In phosphate buffer at 20℃; for 2h; pH=7.2;

: 56-87-1
L-lysine

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Streptomyces clavuligerus L-lysine ε-aminotransferase / aq. phosphate buffer / 1 h / 37 °C / pH 7.2 2: aq. phosphate buffer / 2 h / 20 °C / pH 7.2 View Scheme

: (5-oxo-heptyl)-carbamic acid tert-butyl ester

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 14.7 g / TFA / CH2Cl2 / 24 h / 20 °C 2.1: TBHP; SeO2 / CH2Cl2 / 9 h / 20 °C 2.2: 25 percent / PPh3 / CH2Cl2 / 12 h / 0 °C View Scheme

: 85908-96-9
2-oxopiperidine-1-carboxylic acid tert-butyl ester

: 27300-27-2
1-(3,4,5,6-tetrahydro-2-pyridyl)-1-ethanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: EtBr; TMEDA / tetrahydrofuran / 12 h / -78 °C 2.1: 14.7 g / TFA / CH2Cl2 / 24 h / 20 °C 3.1: TBHP; SeO2 / CH2Cl2 / 9 h / 20 °C 3.2: 25 percent / PPh3 / CH2Cl2 / 12 h / 0 °C View Scheme

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Specification

The Ethanone, 1-(3, 4, 5, 6-tetrahydro-2-pyridinyl)-, with the CAS registry number 27300-27-2, is also known as 2-Acetyl-3, 4, 5, 6-tetrahydropyridine. This chemical's molecular formula is C₇H₁₁NO and molecular weight is 125.17. What's more, its IUPAC name is 1-(2, 3, 4, 5-Tetrahydropyridin-6-yl)ethanone.

Physical properties about Ethanone, 1-(3, 4, 5, 6-tetrahydro-2-pyridinyl)- are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.85; (8)ACD/KOC (pH 7.4): 9.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 35.97 cm³; (15)Molar Volume: 117.5 cm³; (16)Polarizability: 14.26×10^-24 cm³; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 77.2 °C; (20)Enthalpy of Vaporization: 44.11 kJ/mol; (21)Boiling Point: 204.9 °C at 760 mmHg; (22)Vapour Pressure: 0.258 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C1=N/CCCC1)C
(2) InChI: InChI=1/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3
(3) InChIKey: GNZWXNKZMHJXNU-UHFFFAOYAY