(3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one

Basic Information

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CAS Number

28808-62-0

Molecular Formula

C14H16O3

Molecular Weight

232.28 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

114.0 to 118.0 deg-C

Boiling Point

372.9℃/760mmHg

Solubility

Methanol,Ethyl Acetate,Acetontrile,DMSO,Chloroform

Refractive Index

1.5557 (estimate)

SMILES

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CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

InChI

InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1

InChIKey

XYYAFLHHHZVPRN-GXTWGEPZSA-N

LogP

3.3842000000000025

Topological Polar Surface Area

39.44 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

385

Safety Information

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GHS Hazard Pictograms

H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Synonyms & References

English

HY-N0242
NSC-638730
(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
CS-0008274
(3R,3aR)-3-(uran-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzouran-1-one
SCHEMBL17503653
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
NSC638730
NCI60_012928
F1187
AC-35090
Fraxinellone, >=98% (HPLC)
(3R*,3aR*)-3-(3-furanyl)-3a,4,5,6- tetrahydro-3a,7-dimethyl-2-benzofuran-1(3H)-one
NCGC00385492-02
MFCD11101451
A876614
AKOS021768192
BS-16428
HMS3886L16
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-
s9100
Fraxinellone
(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone
DTXSID30951450
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
NCGC00385492-01
28808-62-0
(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one
2HP328XN7C
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
CCG-266803

MDL Number

MFCD11101451

FAQ

What is (3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one (CAS: 28808-62-0)?

This compound is a heterocyclic molecule classified as a benzofuran derivative. Its chemical structure includes a furan ring fused to a tetrahydrobenzofuran ring, with methyl groups and a hydroxyl functional group. The CAS number 28808-62-0 identifies it uniquely. It is known for its complex stereochemistry and potential applications in organic synthesis.

What are the main uses of (3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one (CAS: 28808-62-0)?

This compound is primarily used as an intermediate in pharmaceutical research, particularly for developing drugs targeting metabolic disorders. It also finds application in agrochemicals and materials science due to its structural versatility. The CAS number 28808-62-0 ensures its identification in scientific literature and industrial contexts.

Is (3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one (CAS: 28808-62-0) safe?

Safety data for CAS number 28808-62-0 is limited, but general handling precautions apply. It should be used with appropriate protective equipment, such as gloves and goggles, to avoid skin or eye contact. Proper disposal and adherence to safety standards are essential to ensure minimal risk in laboratory and industrial settings.

How should (3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one (CAS: 28808-62-0) be stored?

This compound should be stored in a cool, dry, and dark environment to maintain stability. Keep it in a sealed container to prevent moisture exposure and contamination. Avoid prolonged exposure to heat or light, and ensure storage conditions are suitable for its chemical properties as indicated by CAS number 28808-62-0.