1-(3-Methoxyphenyl)heptan-1-one

Base Information

• Chemical Name: 1-(3-Methoxyphenyl)heptan-1-one
• CAS No.: 100863-37-4
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• European Community (EC) Number: 624-799-6
• DSSTox Substance ID: DTXSID40558550
• Wikidata: Q82440892
• Mol file: 100863-37-4.mol

Synonyms:1-(3-Methoxyphenyl)-1-heptanone;100863-37-4;1-(3-Methoxyphenyl)heptan-1-one;1-(3-METHOXYPHENYL)-1-HEPTANONE 97;SCHEMBL4884718;DTXSID40558550;FIRIFBOVXOXLTG-UHFFFAOYSA-N;1-(3-Methoxyphenyl)-heptan-1-one;AKOS011914057;1-(3-Methoxyphenyl)heptan-1-one,97%;1-(3-Methoxyphenyl)-1-heptanone, 97%;J-000240

Chemical Property of 1-(3-Methoxyphenyl)heptan-1-one

Chemical Property:

• Vapor Pressure: 0.000479mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 139-144 °C0.5 mm Hg(lit.)
• Flash Point: 110 °C
• PSA: 26.30000
• Density: 0.968g/cm³
• LogP: 3.84830
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 201

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Methoxyphenyl)-1-heptanone 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-36-51/53
• Safety Statements: 26-36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)C1=CC(=CC=C1)OC

Technology Process of 1-(3-Methoxyphenyl)heptan-1-one

There total 11 articles about 1-(3-Methoxyphenyl)heptan-1-one 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: 100.0%

3-methoxybenzonitrile (1527-89-5) + n-hexylmagnesium bromide (3761-92-0) → 1-(3-methoxyphenyl)heptan-1-one (100863-37-4)

Guidance literature:

3-methoxybenzonitrile; n-hexylmagnesium bromide; In tetrahydrofuran; diethyl ether; cyclohexane; Heating / reflux;

With hydrogenchloride; In tetrahydrofuran; diethyl ether; water; at 0 ℃; Heating / reflux;

Reference yield: 98.0%

C14H16O2 → 1-(3-methoxyphenyl)heptan-1-one (100863-37-4)

Guidance literature:

With palladium on activated charcoal; hydrogen; In methanol; at 20 ℃; for 4h;

DOI:10.1039/d1sc01889b

Reference yield: 98.0%

1-(3-methoxyphenyl)heptan-1-ol (106591-04-2) → 1-(3-methoxyphenyl)heptan-1-one (100863-37-4)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; acetone; at 5 - 20 ℃; for 3h;

DOI:10.1002/adsc.201100898

upstream raw materials:

1-(3-methoxyphenyl)hexanol

n-hexylmagnesium bromide

3-Methoxybenzoic acid

1-(3-hydroxyphenyl)-1-heptanone

Downstream raw materials:

1-(1,1-dimethylheptyl)-3-methoxybenzene

(1R,3R,4R)-3-[4-(1,1-dimethylheptyl)-2-methoxyphenyl]-4-(3-hydroxypropyl)cyclohexanol

2-methoxy-4-(2-methyloctan-2-yl)phenylboronic acid

7-(2-methoxy-4-(2-methyloctan-2-yl)phenyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one