1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate

Base Information

• Chemical Name: 1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate
• CAS No.: 28319-38-2
• Molecular Formula: C₂₉H₃₈O₇
• Molecular Weight: 498.617
• DSSTox Substance ID: DTXSID60951009
• Wikidata: Q105278729
• Mol file: 28319-38-2.mol

Synonyms:DTXSID60951009;1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate

Chemical Property of 1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate

Chemical Property:

• Vapor Pressure: 4.85E-18mmHg at 25°C
• Refractive Index: 1.552
• Boiling Point: 660.3°Cat760mmHg
• Flash Point: 211.1°C
• PSA: 114.04000
• Density: 1.149g/cm³
• LogP: 6.68240
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 498.26175355
• Heavy Atom Count: 36
• Complexity: 895

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O

Technology Process of 1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate

There total 14 articles about 1-[6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-1-benzopyran-4-yl]propyl acetate 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: 10.0%

4-(1-acetoxypropyl)-5,7-dihydroxy-8-(2-methylbutyryl)coumarin (98498-77-2) + 1-chloro-3,7-dimethylocta-2,6-diene (5389-87-7) → 4-(1-acetoxypropyl)-7-hydroxy-8-(2-methylbutyryl)-5-<(2E)-3,7-dimethylocta-2,6-dienyloxy>coumarin (98498-82-9,111249-96-8,111249-97-9,111556-28-6,111611-85-9) + Acetic acid 1-[6-((E)-3,7-dimethyl-octa-2,6-dienyl)-6-((Z)-3,7-dimethyl-octa-2,6-dienyl)-7-hydroxy-8-(2-methyl-butyryl)-2,5-dioxo-5,6-dihydro-2H-chromen-4-yl]-propyl ester (98498-83-0,111249-95-7,111275-78-6) + surangin B (28319-38-2,98574-77-7,98574-79-9,98574-80-2,98575-56-5,22166-23-0,30803-03-3)

Guidance literature:

With potassium hydroxide; In water; at 40 - 45 ℃; for 24h;

DOI:10.1016/S0040-4039(00)98875-0

Reference yield: 10.0%

(1'RS,2''S)-4-(1-acetoxypropyl)-5,7-dihydroxy-8-(2-methylbutyryl)coumarin (98498-77-2,98498-79-4,98498-80-7,98574-78-8,98574-81-3) + 1-chloro-3,7-dimethylocta-2,6-diene (5389-87-7) → (1'RS,2''S)-4-(1-acetoxypropyl)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-(2-methylbutyryl)coumarin (28319-38-2,98574-77-7,98574-79-9,98574-80-2,98575-56-5,22166-23-0,30803-03-3) + (1'RS,2''S)-4-(1-acetoxypropyl)-5<(2E)3,7-dimethylocta-2,6-dienyloxy>-7-hydroxy-8-(2-methylbutyryl)coumarin (98498-82-9,111249-96-8,111249-97-9,111556-28-6,111611-85-9)

Guidance literature:

With potassium hydroxide; at 45 ℃; for 24h;

Reference yield: 4.0%

4-(1-acetoxypropyl)-5,7-dihydroxy-8-(2-methylbutyryl)coumarin (98498-77-2) + 1-chloro-3,7-dimethylocta-2,6-diene (5389-87-7) → 4-(1-acetoxypropyl)-7-hydroxy-8-(2-methylbutyryl)-5-<(2E)-3,7-dimethylocta-2,6-dienyloxy>coumarin (98498-82-9,111249-96-8,111249-97-9,111556-28-6,111611-85-9) + surangin B (28319-38-2,98574-77-7,98574-79-9,98574-80-2,98575-56-5,22166-23-0,30803-03-3) + Acetic acid 1-[6,6-bis-((E)-3,7-dimethyl-octa-2,6-dienyl)-7-hydroxy-8-(2-methyl-butyryl)-2,5-dioxo-5,6-dihydro-2H-chromen-4-yl]-propyl ester (98498-83-0,111249-95-7,111275-78-6)

Guidance literature:

With potassium hydroxide; at 45 ℃; for 24h;

upstream raw materials:

4-(1-acetoxypropyl)-5,7-dihydroxy-8-(2-methylbutyryl)coumarin

1-chloro-3,7-dimethylocta-2,6-diene

3,5-dihydroxyphenol

2-acetoxybutyroyl chloride