3,7-Dimethyloctyl acetate

Base Information

• Chemical Name: 3,7-Dimethyloctyl acetate
• CAS No.: 20780-49-8
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.321
• European Community (EC) Number: 244-034-6
• DSSTox Substance ID: DTXSID6051851
• Nikkaji Number: J65.653D
• Metabolomics Workbench ID: 46941
• Mol file: 20780-49-8.mol

Synonyms:3,7-Dimethyloctyl acetate;Tetrahydrogeranyl acetate;20780-49-8;Dihydrocitronellyl acetate;1-OCTANOL, 3,7-DIMETHYL-, ACETATE;3,7-Dimethyl-1-octanyl acetate;3,7-Dimethyloctanyl acetate;3,7-Dimethyl-1-octanol, acetate;(R)-Dihydrocitronellol acetate;3,7-Dimethyl-1-octyl acetate;3,7-Dimethyloctanyl-1-acetate;EINECS 244-034-6;AI3-28806;1-Octanol, 3,7-dimethyl-, 1-acetate;tetrahydro geranyl acetate;SCHEMBL872939;DTXSID6051851;CHEBI:179749;1-Octanol,3,7-dimethyl-,1-acetate;AKOS024333645;3,7 - dimethyl - 1 - octyl acetate;LS-98016;FT-0724555

Chemical Property of 3,7-Dimethyloctyl acetate

Chemical Property:

• Vapor Pressure: 0.104mmHg at 25°C
• Melting Point: -15.03°C (estimate)
• Refractive Index: 1.4139 (estimate)
• Boiling Point: 222°Cat760mmHg
• Flash Point: 91.8°C
• PSA: 26.30000
• Density: 0.867g/cm³
• LogP: 3.40200
• Water Solubility.: 4.7mg/L at 25℃
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 152

Purity/Quality:

99.9% ^*data from raw suppliers

3,7-DIMETHYLOCTYL ACETATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)CCOC(=O)C

Technology Process of 3,7-Dimethyloctyl acetate

There total 10 articles about 3,7-Dimethyloctyl 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: 99.0%

tetrahydrogeraniol (106-21-8,59204-02-3) + acetyl chloride (75-36-5) → 3,7-dimethyloctyl acetate (5523-95-5,20780-49-8)

Guidance literature:

With triethylamine; In dichloromethane; at 0 ℃; Inert atmosphere;

DOI:10.1021/jacs.7b04480

Reference yield: 93.0%

tetrahydrogeraniol (106-21-8,59204-02-3) + acetic acid (64-19-7,77671-22-8) → 3,7-dimethyloctyl acetate (5523-95-5,20780-49-8)

Guidance literature:

With porous p-phenolsulfonic acid-formaldehyde resin; at 50 ℃; for 12h;

DOI:10.1021/ol4028495

Reference yield: 85.0%

tetrahydrogeraniol (106-21-8,59204-02-3) + acetic anhydride (108-24-7) → 3,7-dimethyloctyl acetate (5523-95-5,20780-49-8)

Guidance literature:

With 1-methyl-1H-imidazole; In acetonitrile; at 20 ℃; for 0.5h;

upstream raw materials:

tetrahydrogeraniol

acetic anhydride

dichloro-acetic acid

citronellyl-acetate

Downstream raw materials:

3,7-dimethyl-7-[N-(p-toluenesulfonyl)-p-toluenesulfonimidoyl]-aminoocta-1-yl acetate

3,7-dimethyl-oct-1-ene

4-heptanone

(3-hydroxy-3,7-dimethyloctyl) acetate

Refernces

• 1、 Zhang, Qi,Catti, Lorenzo,Pleiss, Jürgen,Tiefenbacher, Konrad. "Terpene Cyclizations inside a Supramolecular Catalyst: Leaving-Group-Controlled Product Selectivity and Mechanistic Studies". supporting information. p. 11482 - 11492. Retrieved 2017/08/30.
• 2、 Minakawa, Maki,Baek, Heeyoel,Yamada, Yoichi M. A.,Han, Jin Wook,Uozumi, Yasuhiro. "Direct dehydrative esterification of alcohols and carboxylic acids with a macroporous polymeric acid catalyst". supporting information. p. 5798 - 5801. Retrieved 2013/12/04.