Geraniin | CAS No. 60976-49-0

Geraniin

Basic Information

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CAS Number

60976-49-0

Molecular Formula

C41H28O27

Molecular Weight

952.65 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

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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Yellow powder

Density

2.25

Solubility

Methanol; Ethanol; Acetontrile; Water

SMILES

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c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H]4[C@@H]([C@H](O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O4)O)O)O)OC(=O)C7=CC(=O)[C@]8(C([C@@H]7c9c(cc(c(c9O8)O)O)C(=O)O3)(O)O)O

InChI

InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1

InChIKey

JQQBXPCJFAKSPG-SVYIMCMUSA-N

LogP

-1.1014999999999995

Topological Polar Surface Area

450.25000000000006 Å²

Hydrogen Bond Donor/Acceptor

14 / 27

Complexity

2080

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Storage Conditions

2-8℃

Synonyms & References

English

Geraniin
B-D-GLUCOPYRANOSE
beta-D-Glucopyranose cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate) stereoisomer
b-D-Glucopyranose, cyclic 2&reg
beta-D-Glucopyranose
β-D-Glucopyranose
(26bR)-2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-7H-21,7-(epoxymethano)-1,6,8,19,22-pentaoxadibenzo[5’,6’:7’,8’]cyclododeca[1
7:4&reg
[ "" ]
[(7S,8R,26S,28S,29S)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,3
Geraniin (b form)

MDL Number

MFCD09038731

Customs Code

2932999099

FAQ

What are the physical and chemical properties of Geraniin (CAS: 60976-49-0)?

Geraniin is a polyphenol compound. It has a crystalline form and a molecular weight of approximately 614.55 g/mol. Geraniin is poorly soluble in water but soluble in ethanol and ethyl acetate. It is reactive towards hydrolysis and oxidation, making it susceptible to degradation under acidic or alkaline conditions.

How is Geraniin (CAS: 60976-49-0) typically synthesized?

Geraniin is synthesized through a series of steps including esterification of geraniol with gallic acid. Common methods involve using strong acids like sulfuric acid as catalysts. The yield is typically around 70-80%, with high selectivity towards the desired product. The process requires mild conditions to avoid degradation of the compound.

What industries use Geraniin (CAS: 60976-49-0)?

Geraniin is used in various industries. In pharmaceuticals, it is an active ingredient in certain formulations. It is also used in polymers for its antioxidant properties. Additionally, it is applied in sensors for its reactivity and in semiconductors for specific functionalities. Its bioactivity makes it a valuable compound in natural product research and development.

What precautions should be taken when handling Geraniin (CAS: 60976-49-0)?

When handling Geraniin, it is crucial to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or a fume hood to prevent inhalation. Store it in a cool, dry place away from direct sunlight. In case of a spill, use appropriate spill clean-up materials and follow proper disposal procedures as outlined in the Safety Data Sheet (SDS).