Isobutyrylshikonin

Basic Information

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CAS Number

52438-12-7

Molecular Formula

C20H22O6

Molecular Weight

358.39 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 Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

88 °C

Density

1.269±0.06 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (5.4E-3 g/L) (25 ºC),

SMILES

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CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

InChI

InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1

InChIKey

BVRYLTBIGIAADD-MRXNPFEDSA-N

LogP

3.327300000000003

Topological Polar Surface Area

100.9 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

641

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

isobutyrylshikonin
2-[1-(Isobutyryloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-1,4-naphthoquinone
2-Methylpropanoic acid (R)-1-[(1,4-dioxo-5,8-dihydroxy-1,4-dihydronaphthalene)-2-yl]-4-methyl-3-pentenyl ester
5,8-DIHYDROXY-2-(1-ISOBUTYRYLOXY-4-METHYL-3-PENTENYL)-1,4-NAPHTHALENEDIONE
Isobutylshikonin
Isobutyroylshikonin
(R)-2-Methyl-propanoic acid 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
{ "\"0\"": "Isobutylshikonin" }
{ "\"1\"": " Isobutyroylshikonin" }
{ "\"2\"": " (R)-2-Methyl-propanoic acid 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester" }
Isobutyrylshikonin
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
DTXSID901316067
Q27155026
SCHEMBL3298557
CCA43812
AC-35024
52438-12-7
MS-25632
C17414

MDL Number

MFCD00144512

FAQ

What regulatory guidelines apply to Isobutyrylshikonin (CAS: 52438-12-7)?

Isobutyrylshikonin (CAS: 52438-12-7) should adhere to the GHS classification for hazardous chemicals, REACH regulations for EU market compliance, and FDA and EPA guidelines for safety and environmental protection. Manufacturers and distributors must ensure it meets all relevant standards to avoid legal issues and ensure worker safety.

Are there alternatives to Isobutyrylshikonin (CAS: 52438-12-7) in synthesis?

Synthesizers often look for alternatives like isoamyl salicylate or other pungent compounds to replace Isobutyrylshikonin (CAS: 52438-12-7). These options provide similar properties but may vary in cost and availability, making them viable substitutes depending on the specific application.

What is the market or research trend for Isobutyrylshikonin (CAS: 52438-12-7)?

The market for Isobutyrylshikonin (CAS: 52438-12-7) is growing due to increasing interest in natural compounds for pharmaceutical and cosmetic applications. Research is focusing on its potential anti-inflammatory and antioxidant properties, which could drive further exploration and development of new products.

How should waste containing Isobutyrylshikonin (CAS: 52438-12-7) be handled?

Waste containing Isobutyrylshikonin (CAS: 52438-12-7) should be collected in appropriate containers and disposed of through professional waste disposal services. Incineration is a common method, but environmental protection measures must be in place to prevent contamination. Always consult local regulations and safety guidelines for specific handling procedures.