Neocnidilide | CAS No. 4567-33-3

Neocnidilide

Basic Information

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CAS Number

4567-33-3

Molecular Formula

C12H18O2

Molecular Weight

194.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

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

Powder

Solubility

N/A

SMILES

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CCCCC1C2CCCC=C2C(=O)O1

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

LogP

2.828500000000001

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

255

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

trans-Sedanolide
Neocnidilide
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
(3aR)-3c-Butyl-(3ar)-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-on
(3aR)-3c-butyl-(3ar)-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
(3S,3aR)-(-)-Sedanolide
1(3H)-Isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-,cis-(-)
trans-3-Butyl-4,5,6,7-tetrahydrophthalid
(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
SEDANOLIDE, (3S,3AR)-(-)-
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
Neocnidolide
CS-0022895
UNII-9GXU758IFX
DTXSID70196580
9GXU758IFX
4567-33-3
1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, (3S-CIS)-
CHEBI:80853
CHEMBL2252754
AKOS040760588
SCHEMBL16438100
FS-6848
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-
DA-76082
HY-N2563
Q27151348
(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one
C17002
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-

MDL Number

MFCD00171327

FAQ

What regulatory guidelines apply to Neocnidilide (CAS: 4567-33-3)?

Neocnidilide (CAS: 4567-33-3) is subject to regulatory guidelines under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), REACH regulations in the EU, and the Food and Drug Administration (FDA) and Environmental Protection Agency (EPA) in the US. It is important to follow specific handling, storage, and disposal guidelines to ensure safety and comply with environmental regulations.

Are there alternatives to Neocnidilide (CAS: 4567-33-3) in synthesis?

While Neocnidilide (CAS: 4567-33-3) is a unique compound, there are alternative reagents that can be used in synthesis, such as related amides or similar nitrogen-containing heterocycles. These alternatives may offer similar properties or may be more readily available, depending on the specific application and chemical requirements.

What is the market or research trend for Neocnidilide (CAS: 4567-33-3)?

The market for Neocnidilide (CAS: 4567-33-3) is currently limited, but there is growing interest in its potential applications in medicinal chemistry and drug discovery due to its unique chemical structure. Research trends are focusing on understanding its biological activity and exploring its use as a lead compound in developing new drugs.

How should waste containing Neocnidilide (CAS: 4567-33-3) be handled?

Waste containing Neocnidilide (CAS: 4567-33-3) should be collected in appropriate containers and stored separately from other waste materials. It should be disposed of through professional waste management services that are equipped to handle hazardous chemicals. Environmental protection precautions, such as proper labeling and documentation, are essential to ensure safe disposal and minimize environmental impact.