Lavandulyl acetate

Base Information

• Chemical Name: Lavandulyl acetate
• CAS No.: 25905-14-0
• Deprecated CAS: 22658-96-4,50373-59-6
• Molecular Formula: C12H20O2
• Molecular Weight: 196.29
• Hs Code.: 2915390090
• European Community (EC) Number: 247-327-7
• UNII: OU6ZF37MOM
• DSSTox Substance ID: DTXSID30904865
• Nikkaji Number: J36.845H
• Wikipedia: Lavandulyl_acetate
• Wikidata: Q16948466
• Mol file: 25905-14-0.mol

Synonyms:lavandulyl acetate

Chemical Property of Lavandulyl acetate

Chemical Property:

• Refractive Index: n20/D 1.454
• Boiling Point: 228.7 °C at 760 mmHg
• Flash Point: 70.5 °C
• PSA: 26.30000
• Density: 0.897 g/cm³
• LogP: 3.24060
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 196.146329876
• Heavy Atom Count: 14
• Complexity: 235

Purity/Quality:

98%, ^*data from raw suppliers

(±)-LavandulylAcetate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=CCC(COC(=O)C)C(=C)C)C
• Uses: (±)-Lavandulyl Acetate is a component of lavender oil.

Technology Process of Lavandulyl acetate

There total 25 articles about Lavandulyl 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: 88.0%

(E)-1-O-acetyl-4-chloro-3-methyl-2-buten-1-ol (24529-80-4) + 3-methyl-2-butenylmagnesium chloride (35189-96-9) → 3,7-dimethyl-2E,6-octadien-1-yl acetate (105-87-3,8022-83-1) + lavandulyl acetate (25905-14-0,50373-59-6)

Guidance literature:

With CuCN*2LiCl; In tetrahydrofuran; at 0 ℃; for 0.3h;

DOI:10.1055/s-1991-28404

Reference yield:

1-acetoxy-2-(phenylthio)-3-methyl-3-butene (70473-51-7) + prenyl bromide (870-63-3) → neryl acetate (141-12-8,8022-83-1) + 3,7-dimethyl-2E,6-octadien-1-yl acetate (105-87-3,8022-83-1) + lavandulyl acetate (25905-14-0,50373-59-6)

Guidance literature:

With hexamethyldistannane; In benzene; at 25 ℃; for 5h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Irradiation;

DOI:10.1246/cl.1988.1899

Reference yield:

Acetic acid 3-methyl-2-(naphthalen-1-ylsulfanyl)-but-3-enyl ester (122346-11-6) + prenyl bromide (870-63-3) → neryl acetate (141-12-8,8022-83-1) + 3,7-dimethyl-2E,6-octadien-1-yl acetate (105-87-3,8022-83-1) + lavandulyl acetate (25905-14-0,50373-59-6)

Guidance literature:

With hexamethyldistannane; In benzene; at 25 ℃; for 5h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Irradiation;

DOI:10.1246/cl.1988.1899

upstream raw materials:

(R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

acetyl chloride

1-acetoxy-2-(phenylthio)-3-methyl-3-butene

prenyl bromide

Downstream raw materials:

2-isopropyl-5-methylhexyl acetate

dihydrolavandulyl acetate

(R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

2,6-dimethyl-3-formyl-1,5-heptadiene-lavandulal

Refernces

• 1、 -. "PROCESSES FOR PREPARING 2-ISOPROPENYL-5-METHYL-4-HEXENOIC ACID, 2-ISOPROPENYL-5-METHYL-4-HEXEN-1-OL, AND A CARBOXYLATE ESTER THEREOF". . . Retrieved 2021/10/22.
• 2、 Araki, Shuki,Kambe, Shinya,Kameda, Keiko,Hirashita, Tsunehisa. "A new synthesis of lavandulol via indium/palladium-mediated umpolung of vinyloxirane". . p. 751 - 754. Retrieved 2007/10/03.