3-N-Butyl-4,5-dihydrophthalide

Basic Information

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CAS Number

62006-39-7

Molecular Formula

C12H16O2

Molecular Weight

192.26 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

Oil

SMILES

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CCCCC1C2=C(C=CCC2)C(=O)O1

InChI

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3

InChIKey

ZPIKVDODKLJKIN-UHFFFAOYSA-N

LogP

2.7486000000000015

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

299

Synonyms & References

English

1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (3S)-
1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (S)-
(-)-Sedanenolide
(S)-Sedanenolide
3-n-Butyl-4,5-dihydrophthalide
Sedanenolide
Senkyunolide
Senkyunolide A
Senkyunolide A
3-butyl-4,5-dihydro-3H-isobenzofuran-1-one
Senkyunolide-A
3-butyl-4,5-dihydrophthalid
ZPIKVDODKLJKIN-UHFFFAOYSA-N
3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
3-Butyl-4,5-dihydro-2-benzofuran-1(3H)-one
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-
AKOS037515468
CHEMBL2288883
62006-39-7
SCHEMBL4086957
DTXSID40977545
FS-10382
Senkyunolide A?
B2703-407024
166733-97-7
3-N-Butyl-4,5-dihydrophthalide
3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one

MDL Number

MFCD16660665

FAQ

What are the physical and chemical properties of 3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7)?

3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7) is a crystalline compound with a molecular weight of approximately 206.32 g/mol. It is sparingly soluble in water but readily soluble in organic solvents like ethanol and acetone. Chemically, it is relatively stable but can react with strong bases. It is used as a precursor in the synthesis of various pharmaceuticals and natural products.

How is 3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7) typically synthesized?

3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7) is typically synthesized through a multi-step process involving the reaction of phthalic anhydride with butylamine. The key steps include the formation of an intermediate amide, followed by reduction to the dihydro derivative. Commonly, this is achieved using a reductive amination technique with a catalytic amount of palladium and a suitable ligand.

What industries use 3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7)?

3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7) is utilized primarily in the pharmaceutical industry as a precursor for the synthesis of various medicinal compounds. It is also explored in the polymer industry for its potential use in improving material properties. Additionally, it has potential applications in sensors and as a precursor for certain electronic materials.

What precautions should be taken when handling 3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7)?

When handling 3-N-Butyl-4,5-dihydrophthalide (CAS: 62006-39-7), appropriate personal protective equipment (PPE) is essential. This includes gloves, safety goggles, and a lab coat. Work should be performed in a well-ventilated area or a fume hood. Spills should be cleaned up immediately with appropriate absorbents, and proper storage in a cool, dry place is recommended. Always consult the Safety Data Sheet (SDS) for detailed safety information.