2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate

Basic Information

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CAS Number

188975-88-4

Molecular Formula

C11H19NO3

Molecular Weight

213.28 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Yellow to Brown Solid

Boiling Point

333.3°C at 760 mmHg

Density

1.072

Flash Point

140.2℃

Solubility

Soluble in Chloroform, Dichloromethane, Ethanol and Ethyl Ether.

Refractive Index

n20/D 1.467

SMILES

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CC(C)(C)OC(=O)N1CCCC(=O)CC1

InChI

InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3

InChIKey

PMLBUVZPRKXMOX-UHFFFAOYSA-N

LogP

1.9765

Topological Polar Surface Area

46.61 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

255

Safety Information

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GHS Hazard Pictograms

H302

H315

H319

H335

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Sensitiveness

Air Sensitive

Synonyms & References

English

Tert-butyl4-oxoazepane-1-carboxylate
1-(tert-butyloxycarbonyl)-hexahydro-4 H-azepin-4-one
1-boc-homopipoerazin-4-one
FT-0648460
tert-Butyl 4-oxoazepane-1-carboxylat
MFCD03788435
AM20090105
1-Boc-hexahydro-1H-azepin-4-one
A4176
N-(tert-butoxycarbonyl)-hexahydro-1H-azepin-4-one
PB23364
CS-D0285
1-BOC-4-AZEPANONE
N-Boc-hexahydro-1H-azepin-4-one, >=95.0% (HPLC)
SY003473
1-t-butoxycarbonyl-4-oxohomopiperidine
tert-butyl 4-oxoazepane-l-carboxylate
AC-2977
1,1-DIMETHYLETHYL 4-OXOHEXAHYDRO-1H-AZEPINE-1-CARBOXYLATE
Tert-butyl 4-oxoazepane-1-carboxylate;1-Boc-hexahydro-1H-azepin-4-one
4-Oxoazepane-1-carboxylic acid tert-butyl ester
HY-33241
N-Boc-hexahydro-1H-azepin-4-one
N-Boc-hexahydro-1H-azepine-4-one
PMLBUVZPRKXMOX-UHFFFAOYSA-N
1-(t-butoxycarbonyl)-4-perhydroazepinone
t-Butyl hexahydro-4-oxo-(4H)-azepine-1-carboxylate
AKOS015841230
BCP34572
tert-butyl 4-oxo-1-azepancarboxylate
4-Oxo-azepane-1-carboxylic acid tert-butyl ester

MDL Number

MFCD03788435

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4)?

2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4) has a crystalline form with a molecular weight of approximately 238.31 g/mol. It is slightly soluble in water and has good solubility in organic solvents like ethanol and acetone. The compound is moderately reactive, particularly towards nucleophiles and bases, and displays good stability under neutral conditions. It is also stable to heat and light.

How is 2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4) typically synthesized?

2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4) is typically synthesized via the condensation of 2-methyl-2-propanoyl chloride with 4-oxo-1-azepanecarboxylic acid. This reaction is often catalyzed by a strong base such as sodium hydride, and the yield is typically around 70-80%. The reaction is highly selective, and the product can be purified by recrystallization from ethanol.

What industries use 2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4)?

2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4) is used in the pharmaceutical industry for the synthesis of certain drugs. It also has applications in the polymer industry for the development of new materials. Additionally, it can be used in the sensor industry for detecting specific compounds, and in the semiconductor industry for developing advanced materials.

What precautions should be taken when handling 2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4)?

When handling 2-Methyl-2-propanyl 4-oxo-1-azepanecarboxylate (CAS: 188975-88-4), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood. In case of a spill, it should be cleaned up using appropriate absorbent materials and the area should be well-ventilated. Always refer to the safety data sheet (SDS) for specific handling and disposal instructions.