Alkannin beta,beta-dimethylacrylate

Base Information

• Chemical Name: Alkannin beta,beta-dimethylacrylate
• CAS No.: 34539-65-6
• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.402
• Hs Code.: 2916190090
• Nikkaji Number: J156.601F
• Wikidata: Q27105725
• Metabolomics Workbench ID: 69425
• ChEMBL ID: CHEMBL513640
• Mol file: 34539-65-6.mol

Synonyms:b,b-Dimethylacrylalkannin;Alkannin beta,beta-dimethylacrylate;34539-65-6;NCIMech_000202;CHEBI:2579;CHEMBL513640;beta,beta-dimethyl-acry-lalkannin;[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate;Alkannin senecioate;AC1L9DAH;beta,beta-Dimethylacryloylalkannin;SureCN4284806;|A,|A-dimethyl-acryl-alkannin;SCHEMBL4284806;HY-N5112A;CCG-35291;s3302;AKOS016844263;Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone;MS-25953;CS-0016971;FT-0698295;Q27105725;[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate

Chemical Property of Alkannin beta,beta-dimethylacrylate

Chemical Property:

• Vapor Pressure: 2.16E-14mmHg at 25°C
• Boiling Point: 587.3oC at 760 mmHg
• PKA: 7.07±0.20(Predicted)
• Flash Point: 206.4oC
• PSA: 100.90000
• Density: 1.269g/cm3
• LogP: 3.49340
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.14163842
• Heavy Atom Count: 27
• Complexity: 706

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

β,β-dimethyl-acry-lalkannin >98%,StandardReferencesGrade ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
• Isomeric SMILES: CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

Technology Process of Alkannin beta,beta-dimethylacrylate

There total 2 articles about Alkannin beta,beta-dimethylacrylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-Methyl-but-2-enoic acid (S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-hydroxy-4-methyl-pentyl ester (36883-11-1) → alkannin (5162-01-6,24502-79-2,34539-65-6)

Guidance literature:

With pyridine; p-toluenesulfonyl chloride; In benzene;

DOI:10.1016/S0031-9422(00)86456-0

Reference yield:

3-Methylbutenoic acid (541-47-9) + (S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione (517-88-4,517-89-5,11031-58-6,54952-43-1,85921-41-1) → alkannin (5162-01-6,24502-79-2,34539-65-6)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; for 3h; ice cooling;

DOI:10.1021/np010599w

upstream raw materials:

3-Methyl-but-2-enoic acid (S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-hydroxy-4-methyl-pentyl ester

3-Methylbutenoic acid

(S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione

Refernces