1-Octen-3-yl acetate

Base Information

• Chemical Name: 1-Octen-3-yl acetate
• CAS No.: 2442-10-6
• Deprecated CAS: 74072-82-5,1629672-62-3
• Molecular Formula: C10H18 O2
• Molecular Weight: 170.252
• Hs Code.: 2915390090
• European Community (EC) Number: 219-474-7
• UNII: 2PZ32LCA02
• DSSTox Substance ID: DTXSID9051903
• Nikkaji Number: J60.742H
• Wikipedia: 1-Octen-3-yl_acetate
• Wikidata: Q15927659
• Metabolomics Workbench ID: 45537
• Mol file: 2442-10-6.mol

Synonyms:1-octen-3-yl acetate;oct-1-en-3-yl acetate

Chemical Property of 1-Octen-3-yl acetate

Chemical Property:

• Vapor Pressure: 0.213mmHg at 25°C
• Melting Point: -89.9°C (estimate)
• Refractive Index: n20/D 1.425(lit.)
• Boiling Point: 80 ºC (15 mmHg)
• Flash Point: 165 ºF
• PSA: 26.30000
• Density: 0.878
• LogP: 2.68440
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 141

Purity/Quality:

99% ^*data from raw suppliers

1-Octen-3-yl Acetate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C=C)OC(=O)C
• Description: 1-Octen-3-yl acetate is an ester composed of acetic acid and oct-1-en-3-ol. It exists as two enantiomers and can be obtained as a racemic mixture.
• Sources: Found in lavender oil and various foods such as Agastache species, Melon Mentha oils, Mushroom, and Thyme (Thymus species).
• Uses: Fragrance Ingredient:; Commonly used in fragrances due to its pleasant odor profile.; ; Food Flavoring:; Present in various foods and natural complex substances, contributing to their aroma.
• Safety Assessment: Evaluated for genotoxicity, repeated dose toxicity, reproductive toxicity, local respiratory toxicity, phototoxicity/photoallergenicity, skin sensitization, and environmental safety. Considered non-genotoxic and non-clastogenic. Classified as a sensitizer but not phototoxic/photoallergenic.

Technology Process of 1-Octen-3-yl acetate

There total 26 articles about 1-Octen-3-yl 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%

1-octen-3-ol (3391-86-4) + acetic anhydride (108-24-7) → oct-1-en-3-yl acetate (2442-10-6)

Guidance literature:

With C₁₂H₈N₂*2CH₄O₃S; at 50 ℃; for 3h;

DOI:10.1016/S1872-2067(16)62577-9

Reference yield: 99.0%

Isopropenyl acetate (108-22-5) + 1-octen-3-ol (3391-86-4) → oct-1-en-3-yl acetate (2442-10-6)

Guidance literature:

With Cp*2Sm(THF)2; cyclohexanone oxime acetate; In toluene; for 0.1h; Ambient temperature;

DOI:10.1021/jo971204+

Reference yield: 95.0%

1-octen-3-ol (3391-86-4) + acetyl chloride (75-36-5) → oct-1-en-3-yl acetate (2442-10-6)

Guidance literature:

With dmap; In dichloromethane;

DOI:10.1016/j.tetasy.2007.02.012

upstream raw materials:

3-chloro-1-octene

sodium acetate

tert-butyl peroxyacetate

oct-1-ene

Downstream raw materials:

triethyl phosphate

octa-1,3-diene

(Z)-diethyl-2-octen-1-yl phosphonate

(E)-2-octenylphosphonic acid diethyl ester

Refernces

• 1、 Zhu, Xiaotao,Qian, Bo,Wei, Rongbiao,Huang, Jian-Dong,Bao, Hongli. "Protection of COOH and OH groups in acid, base and salt free reactions". supporting information. p. 1444 - 1447. Retrieved 2018/04/12.
• 2、 Kondo, Hiroki,Yu, Feng,Yamaguchi, Junichiro,Liu, Guosheng,Itami, Kenichiro. "Branch-selective allylic C-H carboxylation of terminal alkenes by pd/sox catalyst". supporting information. p. 4212 - 4215. Retrieved 2014/11/07.