3-(Methoxycarbonyl)-5-methylhexanoate

Base Information

• Chemical Name: 3-(Methoxycarbonyl)-5-methylhexanoate
• CAS No.: 130165-76-3
• Molecular Formula: C9H16 O4
• Molecular Weight: 188.224
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID50926620
• Wikidata: Q82901192
• Mol file: 130165-76-3.mol

Synonyms:DTXSID50926620;3-(Methoxycarbonyl)-5-methylhexanoate

Chemical Property of 3-(Methoxycarbonyl)-5-methylhexanoate

Chemical Property:

• Vapor Pressure: 0.000584mmHg at 25°C
• Refractive Index: 1.4240 (estimate)
• Boiling Point: 288.6°Cat760mmHg
• Flash Point: 108°C
• PSA: 63.60000
• Density: 1.069g/cm³
• LogP: 1.29640
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 187.09703396
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

(R)-2-ISOBUTYLSUCCINIC ACID-1-METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(CC(=O)[O-])C(=O)OC
• Isomeric SMILES: CC(C)C[C@H](CC(=O)[O-])C(=O)OC

Technology Process of 3-(Methoxycarbonyl)-5-methylhexanoate

There total 4 articles about 3-(Methoxycarbonyl)-5-methylhexanoate 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:

(E)-2-(1-isobutylidene)succinic acid 1-methyl ester (130165-75-2) → (R)-2-isobutylsuccinic acid 1-methyl ester (130165-76-3)

Guidance literature:

With hydrogen; [Rh(CLPL-S)(COD)]BF₄; In methanol; at 45 ℃; for 18h; under 3750.38 Torr; Product distribution / selectivity;

Reference yield:

(E)-2-(1-isobutylidene)succinic acid 1-methyl ester (130165-75-2) → (R)-2-isobutylsuccinic acid 1-methyl ester (130165-76-3) + (S)-(-)-2-isobutylsuccinic acid 1-methyl ester (213270-36-1)

Guidance literature:

With chiral (1,1'-ferrocenediyl)bis(phospholo[3,4-d][1,3]dioxole); hydrogen; rhodium⁽¹⁺⁾; In methanol; at 20 ℃; for 12h; under 4137.29 Torr; Title compound not separated from byproducts.;

DOI:10.1021/ol0269998

Reference yield:

isobutyraldehyde (78-84-2) + Dimethyl succinate (106-65-0) → (R)-2-isobutylsuccinic acid 1-methyl ester (130165-76-3)

Guidance literature:

With potassium tert-butylate; hydrogen; sodium methylate; (Z,Z)-cycloocta-1,5-diene(S,S-1,2-bis(2,5-diethylphospholanyl)benzene)rhodium(I) tetrafluoroborate; Multistep reaction; 1.) tert-BuOH, 50 deg C, 2 h; r.t., overnight, 2.) MeOH, 5.5. bar, r.t., 2 h;

DOI:10.1002/(SICI)1521-3773(19980803)37:13/14<1931::AID-ANIE1931>3.0.CO;2-3

upstream raw materials:

isobutyraldehyde

Dimethyl succinate

(E)-2-(1-isobutylidene)succinic acid 1-methyl ester

Downstream raw materials:

methyl (R)-2-(2-(2-(4-(4-(6-chloro-benzo[d]thiazol-2-ylamino)phenyl)pyridin-2-yl)hydrazino)-2-oxo-ethyl)-4-methyl-pentanoate