1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate

Base Information Edit

Chemical Name:1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate
CAS No.:158573-62-7
Molecular Formula:C₁₇H₂₄O₅
Molecular Weight:308.375
Hs Code.:
DSSTox Substance ID:DTXSID101224707
Mol file:158573-62-7.mol

Synonyms:DTXSID101224707;1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate;158573-62-7

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Chemical Property of 1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate Edit

Chemical Property:

XLogP3:4.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:11
Exact Mass:308.16237386
Heavy Atom Count:22
Complexity:318

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCCCCCCOC1=CC(=CC(=C1)C(=O)OC)C(=O)OC

Technology Process of 1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate

There total 2 articles about 1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate 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: 94.0%

: 4282-40-0
1-Iodoheptane

: 13036-02-7
Dimethyl 5-hydroxyisophthalate

: 158573-62-7
dimethyl 5-(heptyloxy)isophthalate

Guidance literature:: With potassium carbonate; In acetonitrile; Heating;
DOI:10.1021/jo00088a022

Reference yield:

: 618-83-7
5-Hydroxyisophthalic acid

: 158573-62-7
dimethyl 5-(heptyloxy)isophthalate

Guidance literature:: Multi-step reaction with 2 steps

1: 89 percent / conc. H₂SO₄ / 4 h / Heating

2: 94 percent / K₂CO₃ / acetonitrile / Heating

With potassium carbonate; sulfuric acid; In acetonitrile;
DOI:10.1021/jo00088a022

Reference yield:

: 158573-62-7
dimethyl 5-(heptyloxy)isophthalate

: (1S,13R)-25-(4-Chloro-benzyloxy)-7-heptyloxy-15,18,21,24,26-pentaoxa-2,12-diaza-25-phospha-tricyclo[11.9.5.1^5,9]octacosa-5,7,9⁽²⁸⁾-triene-3,11,14,22-tetraone

Guidance literature:: Multi-step reaction with 7 steps

1: LiI*2H₂O, NaBH₄ / 1,2-dimethoxy-ethane / 1.) r.t., 1 h, 2.) reflux, overnight

2: Et₃N, MsCl / CH₂Cl₂ / 50 °C

3: 91 percent / 18-crown-6, Et₃N / acetonitrile / Ambient temperature

4: 92 percent / concd aq. HCl / 8 h / Heating

5: 1.) HCl, 2.) 4-methylmorpholine, BOP / 1.) ether, r.t., 2 h, 2.) CH₂Cl₂, 0 deg C, 10 min; r.t., overnight

6: H₂ / 10percent Pd/C / methanol / 3040 Torr / Ambient temperature

7: N,N-diisopropylethylamine / CH₂Cl₂ / Ambient temperature

With 4-methyl-morpholine; hydrogenchloride; sodium tetrahydroborate; 18-crown-6 ether; hydrogen; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; methanesulfonyl chloride; triethylamine; N-ethyl-N,N-diisopropylamine; lithium iodide; palladium on activated charcoal; In methanol; 1,2-dimethoxyethane; dichloromethane; acetonitrile;
DOI:10.1021/jo00088a022