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1-Methyl-4-piperidone structure
1-Methyl-4-piperidone structure

1-Methyl-4-piperidone

Iupac Name:1-methylpiperidin-4-one
CAS No.:1445-73-4
Molecular Weight:113.16
1. Names and Identifiers
1.1 Name
1-Methyl-4-piperidone
1.2 Synonyms

1-methyl-4-oxopiperidine 1-METHYL-4-PIPERIDINONE 1-Methyl-4-piperidione 1-Methylpiperid-4-one 1-Methylpiperidin-4-on 1-Methylpiperidin-4-One 1-methyl-piperidine-4-one 1-METHYLTETRAHYDROPYRIDIN-4(1H)-ONE 4-PIPERIDINONE, 1-METHYL- 4-Piperidone, 1-methyl- AKOS BBS-00004237 EINECS 215-895-5 MFCD00006191 N-Me-piperidin-4-one N-Methyl-4-oxopiperidine N-Methyl-4-piperidinone N-Methyl-4-piperidon N-METHYL-4-PIPERIDONE N-Methyl-4-Pperidone N-METHYL-GAMMA-PIPERIDONE N-methylpiperdine-4-one N-METHYLPIPERIDONE

1.3 CAS No.
1445-73-4
1.4 CID
74049
1.5 EINECS(EC#)
215-895-5
1.6 Molecular Formula
C6H11NO (isomer)
1.7 Inchi
InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
1.8 InChkey
HUUPVABNAQUEJW-UHFFFAOYSA-N
1.9 Canonical Smiles
CN1CCC(=O)CC1
1.10 Isomers Smiles
CN1CCC(=O)CC1
2. Properties
3.1 Density
0.98
3.1 Melting point
192-193 °C(Solv: ethyl acetate (141-78-6))
3.1 Boiling point
55-58℃ (10 mmHg)
3.1 Refractive index
1.46-1.462
3.1 Flash Point
58℃
3.1 Vapour pressure
0.85mmHg at 25°C
3.1 Precise Quality
113.08400
3.1 PSA
20.31000
3.1 logP
0.21900
3.1 Appearance
clear yellow to orange liquid
3.2 Chemical Properties
clear yellow to orange liquid
3.3 Color/Form
Clear yellow to orange
3.4 PH
12 (100g/l, H2O, 20℃)
3.5 pKa
8.02±0.20(Predicted)
3.6 Water Solubility
MISCIBLE
3.7 Stability
Stable under normal temperatures and pressures.
3.8 StorageTemp
Store below +30°C.
3. Use and Manufacturing
4.1 Purification Methods
It is best purified by fractional distillation The hydrochloride of the hydrate (4-diol) has m 94.7-95.5o, but the anhydrous hydrochloride which crystallises from CHCl3/Et2O has m 165-168o (164-167o) and can also be obtained by sublimation at 120o/2mm. The oxime has m 130-132o (from Me2CO). The methiodide crystallises from MeOH, the crystals with 1MeOH have m 189-190o, and the solvent-free iodide has m 202-204o(dec). [Lyle et al. J Org Chem 24 342 1959, Bowden & Greeen J Chem Soc 1164 1952, Tomita Yakugaku Zasshi (J Pharm Soc Japan) 71 1053 1951, Beilstein 21 IIII/IV 3183, 21/6 V 419.] 1-Methyl-4-piperidone Preparation Products And Raw materials Preparation Products
4.2 Storage
Keep Cold. Air Sensitive. Store under Argon.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S37/39
5.1 Packing Group
III
5.1 Hazard Class
3
5.1 RIDADR
UN 1224
5.1 WGK Germany
3
5.1 Safety

Safety Information of N-Methyl-4-piperidone (CAS NO.1445-73-4):
Hazard Codes:?CorrosiveC,IrritantXi
Risk Statements: 34-10-36/37/38?
R34:Causes burns.?
R10:Flammable.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-24/25-37/39-26?
S24/25:Avoid contact with skin and eyes.
S23:Do not breathe vapour.?
S37/39:Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 1224 3/PG 3
WGK Germany: 3
Hazard Note: Irritant
HazardClass: 3

5.2 Specification

?N-Methyl-4-piperidone (CAS NO.1445-73-4), its Synonyms are 4-Piperidinone,1-methyl- ; 1-Methyltetrahydropyridin-4(1H)-one- ; N-Methyl-4-piperidone ; 4-Piperidone,1-methyl- (6CI,7CI,8CI) .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 BRN
106924
9.1 Chemical Properties
clear yellow to orange liquid
9.2 Purification Methods
It is best purified by fractional distillation The hydrochloride of the hydrate (4-diol) has m 94.7-95.5o, but the anhydrous hydrochloride which crystallises from CHCl3/Et2O has m 165-168o (164-167o) and can also be obtained by sublimation at 120o/2mm. The oxime has m 130-132o (from Me2CO). The methiodide crystallises from MeOH, the crystals with 1MeOH have m 189-190o, and the solvent-free iodide has m 202-204o(dec). [Lyle et al. J Org Chem 24 342 1959, Bowden & Greeen J Chem Soc 1164 1952, Tomita Yakugaku Zasshi (J Pharm Soc Japan) 71 1053 1951, Beilstein 21 IIII/IV 3183, 21/6 V 419.]
9.3 Usage
1-Methyl-4-piperidone, are widely used in artificial fibre industry. They are polymerizable and used as nylon precursors. They have excellent applications as solvents and as intermediates for organic synthesis. They are used in the aqueous carrier medium and amide penetrants in inks and water soluble paints.
10. Computational chemical data
  • Molecular Weight:113.16g/mol
  • Molecular Formula:C6H11NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.3
  • Exact Mass:113.084063974
  • Monoisotopic Mass:113.084063974
  • Complexity:90.7
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:20.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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