((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid

Base Information

• Chemical Name: ((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid
• CAS No.: 129357-91-1
• Molecular Formula: C₂₅H₄₂O₄S
• Molecular Weight: 438.672
• Mol file: 129357-91-1.mol

Synonyms:((octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid;MDL 43,291;MDL 43291;MDL-43291

Chemical Property of ((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid

Chemical Property:

• Vapor Pressure: 3.79E-16mmHg at 25°C
• Boiling Point: 604°C at 760 mmHg
• Flash Point: 319.1°C
• Density: 1.07g/cm³
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 438.28038099
• Heavy Atom Count: 30
• Complexity: 572

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=C1CCC2CCCC(C2O1)SCC(=O)O)CCCCC(=O)C
• Isomeric SMILES: CCCCCCC/C(=C/1\CC[C@@H]2CCC[C@@H]([C@H]2O1)SCC(=O)O)/CCCCC(=O)C

Technology Process of ((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid

There total 8 articles about ((Octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio)acetic acid 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: 50.0%

cyclohexanepropanoic acid, 2-hydroxy-3-<(2-methoxy-2-oxoethyl)thio>-4-tetradecylidene-, methyl ester, (1.β,2.β,3.α,4Z) (106553-89-3,106623-62-5,130856-85-8,130856-87-0) → acetic acid,<(octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio>-,(4a.β,7Z,8α,8a.β) (129357-91-1,129357-95-5,130817-39-9,130817-40-2)

Guidance literature:

With potassium hydroxide; In ethanol; Ambient temperature;

DOI:10.1016/S0040-4020(01)86751-X

Reference yield: 30.5%

cyclohexanepropanoic acid, 2-hydroxy-3-<(2-methoxy-2-oxoethyl)thiol>-4-tetradecylidene-, methyl ester,(1.α,2β,3α,4Z) (106553-89-3,106623-62-5,130856-85-8,130856-87-0) → acetic acid,<(octahydro-2-oxo-7-tetradecylidene-2H-1-benzo-pyran-8-yl)thio>-,(4a.α,7Z,8.α,8a.β) (129357-91-1,129357-95-5,130817-39-9,130817-40-2)

Guidance literature:

With potassium hydroxide; In ethanol; for 18h; Ambient temperature;

DOI:10.1016/S0040-4020(01)86751-X

Reference yield:

n-tridecyltriphenylphosphonium bromide (13266-02-9) → acetic acid,<(octahydro-2-oxo-7-tetradecylidene-2H-1-benzopyran-8-yl)thio>-,(4a.β,7Z,8α,8a.β) (129357-91-1,129357-95-5,130817-39-9,130817-40-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) n-butyllithium / 1) THF, -41 deg C, 15 min, 2a) -41 deg C, 1 h, 2b) r.t, 1 h

2: 58.9 percent / triethylamine / methanol / Ambient temperature

3: 50 percent / aq. KOH / aq. ethanol / Ambient temperature

With potassium hydroxide; n-butyllithium; triethylamine; In methanol; ethanol;

DOI:10.1016/S0040-4020(01)86751-X

upstream raw materials:

cyclohexanepropanoic acid, 2-hydroxy-3-<(2-methoxy-2-oxoethyl)thio>-4-tetradecylidene-, methyl ester, (1.β,2.β,3.α,4Z)

n-tridecyltriphenylphosphonium bromide

7-oxabicyclo<4.1.0>heptane-2-propanoic acid, 5-oxo, methyl ester,(1.β,2.β,6.β)

7-oxabicyclo<4.1.0>heptane-2-propanoic acid, 5-tetradecylidene-,methyl ester (1.β,2.α,5Z,6.β)