1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone

Basic Information

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CAS Number

41757-95-3

Molecular Formula

C16H22O6

Molecular Weight

310.35 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

95.0 to 99.0 deg-C

Boiling Point

481.1±45.0 °C at 760 mmHg

Flash Point

213.2±28.8 °C

Vapor Pressure

0.0±1.2 mmHg at 25°C

SMILES

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CC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCO2

InChI

InChI=1S/C16H22O6/c1-13(17)14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15/h2-3,12H,4-11H2,1H3

InChIKey

XNJYHEGDUAQGEE-UHFFFAOYSA-N

LogP

1.7101999999999997

Topological Polar Surface Area

63.22000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

322

Safety Information

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Hazard Statement

H303 May be harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

MLS001047149
HMS2786B10
NCGC00246471-01
SR-01000391853-1
Cetylbenzo-15-crown-5
AS-48859
Ethanone, 1-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-
1-(OCTAHYDRO-5,8,11,14,17-PENTAOXA-BENZOCYCLOPENTADECEN-2-YL)-ETHANONE
CHEMBL1407023
MFCD00188564
F0900-0831
4'-Acetylbenzo-15-crown 5-Ether
BRN 1595254
FT-0639734
41757-95-3
SMR000427502
AE-641/00796006
1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone
DTXSID90194583
4//'-Acetylbenzo-15-crown 5-Ether
AKOS000519525
FD10466
4-Acetylbenzo-15-crown 5-Ether
4'-acetylbenzo-15-crown-5
SR-01000391853
1-(2,3,5,6,8,9,11,12-Octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)ethanone
1-(6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-yl)-ethanone
1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzo-pentaoxacyclopentadecin-15-yl)ethan-1-one
1-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethan-1-one
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanone
AB90198

MDL Number

MFCD00188564

FAQ

What are the physical and chemical properties of 1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone (CAS: 41757-95-3)?

1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone is a crystalline compound with a molecular weight of approximately 561.6 g/mol. It has a low solubility in water but is soluble in organic solvents like dichloromethane and acetonitrile. Chemically, it is reactive towards nucleophiles and can undergo keto-enol tautomerism. It has a relatively high boiling point and is stable under normal conditions but should be handled with care.

How is 1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone (CAS: 41757-95-3) typically synthesized?

1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone is typically synthesized via a multistep process involving the condensation of an aldehyde with a benzene ring-substituted cyclopentadecanone, followed by a reduction step to form the desired alcohol, which is then oxidized to the ketone. The synthesis often uses catalytic hydrogenation and oxidative conditions to achieve high yield and selectivity.

What industries use 1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone (CAS: 41757-95-3)?

1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone is used in the pharmaceutical industry for the synthesis of complex organic molecules, in polymer science for the development of new materials, and in sensor technology for detecting specific chemical compounds. Its unique structure makes it suitable for various applications in these fields.

What precautions should be taken when handling 1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone (CAS: 41757-95-3)?

When handling 1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)ethanone, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or under a fume hood. Spills should be cleaned up immediately using appropriate materials, and the Material Safety Data Sheet (MSDS) or Safety Data Sheet (SDS) should be consulted for specific handling instructions. Ensure proper storage in a secure, cool, and dry place away from heat and oxidizing agents.