{5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid

Basic Information

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CAS Number

64506-49-6

Molecular Formula

C27H30O6

Molecular Weight

450.53 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

143-148°C

Boiling Point

650°C at 760 mmHg

Density

1.1362 (rough estimate)

Refractive Index

1.4870 (estimate)

SMILES

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CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C

InChI

InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

InChIKey

GFWRVVCDTLRWPK-KPKJPENVSA-N

LogP

5.736100000000006

Topological Polar Surface Area

82.06 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

706

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Toxicity

LD50 in mice, rats: >10 g/kg orally (Tarumoto)

Synonyms & References

English

Sofalcone [MART.]
CS-7893
NCGC00159481-03
Acetic acid,[5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-
s5450
Acetic acid, 2-(5-((3-methyl-2-buten-1-yl)oxy)-2-((2E)-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-1-oxo-2-propen-1-yl)phenoxy)-
CHEBI:135732
CHEMBL1441961
BRN 2191482
Tox21_111705_1
2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone sofalcone
Sofalcone [INN:JAN]
2B668TJX8E
A834791
MFCD00868207
Sofalconum [Latin]
Isoprenyl chalcone
NS00069357
NCGC00159481-02
Tofalcone
sofalcone
Solon
{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
Sofalcona
2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid
2-Carboxymethoxy-4,4-Bis(3-Methyl-2-Butenyloxy)Chalcone
Sofalconum
2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid;Sofalcone
Sofalcone [JAN]
DTXSID5023586
Sofaclone

MDL Number

MFCD00868207

FAQ

What are the physical and chemical properties of {5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid (CAS: 64506-49-6)?

The compound is a crystalline solid with a molecular weight of approximately 650 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and acetonitrile. The compound is reactive, particularly towards nucleophiles and bases, and may undergo ester hydrolysis under basic conditions. It shows characteristics of a complex aromatic compound with potential for coordination chemistry.

How is {5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid (CAS: 64506-49-6) typically synthesized?

The compound is synthesized via a multi-step process involving the synthesis of key intermediates such as 3-methyl-2-buten-1-ol and 4-(3-hydroxy-2-buten-1-yl)phenol. These intermediates are then used to construct the final compound through a series of coupling reactions and acylation steps, often using Lewis acids as catalysts to enhance selectivity and yield.

What industries use {5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid (CAS: 64506-49-6)?

The compound is primarily used in pharmaceuticals and chemical research due to its complex structure and potential for drug development. It may also have applications in polymer chemistry for functionalized materials and in sensors for detecting specific chemical species.

What precautions should be taken when handling {5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid (CAS: 64506-49-6)?

Handling this compound requires appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dark place away from heat and ignition sources. In case of spills, the area should be ventilated and the spill cleaned up using appropriate absorbents. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.