Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate

Basic Information

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CAS Number

86408-72-2

Molecular Formula

C20H27NaO5S

Molecular Weight

402.48 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

>350°C

Density

1.241

Refractive Index

1.562

Specific Rotation

D20 +59.4° (c = 0.5)

SMILES

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COC(=O)[C@@H]1CCC[C@]2([C@@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1

InChIKey

RCVIHORGZULVTN-YGJXXQMASA-M

LogP

4.88980

Complexity

672

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

Synonyms & References

English

Ecabet sodium
(1R-(1-alpha,4a-beta,10a-alpha))-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid sodium salt
12-sulfodehydroabietic acid 12-sodium salt pentahydrate
12-Sulfodehydroabietic acid monosodium salt
1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-,monosodium salt,(1R,4aS,10aR)
Ecabetsodiumsalt
Gastrom
ta-2711

MDL Number

MFCD26131248

FAQ

What are the physical and chemical properties of Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate (CAS: 86408-72-2)?

Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate is a white crystalline solid with a molecular weight of approximately 546.47 g/mol. It is poorly soluble in water but soluble in organic solvents. Chemically, it is highly reactive with acidic and basic compounds due to its sulfonate group and carbonyl groups. Its reactivity makes it suitable for various chemical modifications and applications.

How is Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate (CAS: 86408-72-2) typically synthesized?

Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate can be synthesized via a multi-step process involving the sulfonation of the 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene followed by a deprotonation step using sodium hydride. The reaction is typically carried out in the presence of a solvent like dimethylformamide (DMF) and requires careful temperature control to ensure high yield and selectivity.

What industries use Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate (CAS: 86408-72-2)?

Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate has applications in the pharmaceutical industry for the synthesis of complex natural products and drug intermediates. It is also used in the polymer industry for the modification of polymer chains and in the semiconductor industry for the production of advanced materials. Additionally, it can be used in sensor technology for the detection of specific analytes.

What precautions should be taken when handling Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate (CAS: 86408-72-2)?

When handling Sodium 18-hydroxy-18-oxoabieta-8(14),9(11),12-triene-12-sulfonate, it is crucial to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood to minimize exposure to the vapor and particles. In case of a spill, it should be cleaned up immediately with care to avoid inhalation or direct contact. For more detailed safety information, refer to the Safety Data Sheet (SDS) for this compound.