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Ethyl isonipecotate(CAS No. 1126-09-6)

Ethyl isonipecotate C8H15NO2 (cas 1126-09-6) Molecular Structure

1126-09-6 Structure

Identification and Related Records

【Name】
Ethyl isonipecotate
【Iupac name】
ethyl piperidine-4-carboxylate
【CAS Registry number】
1126-09-6
【Synonyms】
ethyl piperidine-4-carboxylate
Isonipecoticacid, ethyl ester (6CI,7CI,8CI)
4-(Ethoxycarbonyl)piperidine
4-Carboethoxypiperidine
Ethyl 4-piperidinecarboxylate
【EINECS(EC#)】
214-416-7
【Molecular Formula】
C8H15NO2 (Products with the same molecular formula)
【Molecular Weight】
157.21
【Inchi】
InChI=1/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
【InChIKey】
RUJPPJYDHHAEEK-UHFFFAOYSA-N
【Canonical SMILES】
CCOC(=O)C1CCNCC1
【MOL File】
1126-09-6.mol

Chemical and Physical Properties

【Appearance】
clear colorless to slightly brown liquid
【Density】
1.02
【Boiling Point】
204℃
【Vapour】
0.27mmHg at 25°C
【Refractive Index】
1.4585-1.4605
【Flash Point】
80℃
【Water】
miscible
【Solubilities】
miscible
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29333999
【Storage temp】
Store in a cool, dry place. Keep container closed when not in use.
【Computed Properties】
Molecular Weight:157.2102 [g/mol]
Molecular Formula:C8H15NO2
XLogP3-AA:0.5
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:157.110279
MonoIsotopic Mass:157.110279
Topological Polar Surface Area:38.3
Heavy Atom Count:11
Formal Charge:0
Complexity:130
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:36

Safety and Handling

【Hazard Codes】
C: Corrosive;Xi: Irritant;
【Risk Statements】
R34
【Safety Statements 】
S23;S24/25
【Hazard Note】

Irritant

【Safety】

Safety Information about Ethyl isonipecotate (CAS NO.1126-09-6):
Hazard Codes:CorrosiveC,IrritantXi
Risk Statements: 34-36/37/38
R34: Causes burns.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 23-24/25-36-26
S23: Do not breathe vapour.?
S24/25: Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29333999

【Specification】

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Combustible liquid.
Extinguishing Media: Use foam, dry chemical, or carbon dioxide.?
Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Corrosives area.

Supplier Location

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