3-Propoxybenzaldehyde

Base Information

• Chemical Name: 3-Propoxybenzaldehyde
• CAS No.: 67698-61-7
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2912499000
• European Community (EC) Number: 672-095-2
• DSSTox Substance ID: DTXSID70375176
• Nikkaji Number: J1.206.743G
• Wikidata: Q82163705
• Mol file: 67698-61-7.mol

Synonyms:3-propoxybenzaldehyde;67698-61-7;MFCD01993679;Benzaldehyde, 3-propoxy-;3-propoxy-benzaldehyde;3-propyloxybenzaldehyde;3-n-Propoxybenzaldehyde;3-(propoxy)benzaldehyde;3-propyloxy benzaldehyde;SCHEMBL910596;DTXSID70375176;3-Propoxybenzaldehyde, AldrichCPR;GFFJBSXKNZDYOJ-UHFFFAOYSA-N;BBL036960;STK347079;AKOS000173383;AS-8706;BB 0243265;CS-0206870;FT-0678491;EN300-50279;A831409;A867208;Z53836053

Chemical Property of 3-Propoxybenzaldehyde

Chemical Property:

• Vapor Pressure: 0.00995mmHg at 25°C
• Boiling Point: 264oC at 760 mmHg
• Flash Point: 112.8oC
• PSA: 26.30000
• Density: 1.038g/cm3
• LogP: 2.28790
• Sensitive.: Air Sensitive
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 134

Purity/Quality:

98%Min ^*data from raw suppliers

3-propoxybenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC1=CC=CC(=C1)C=O

Technology Process of 3-Propoxybenzaldehyde

There total 6 articles about 3-Propoxybenzaldehyde 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%

1-iodo-propane (107-08-4) + meta-hydroxybenzaldehyde (100-83-4) → 3-O-propoxybenzaldehyde (67698-61-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 36h;

DOI:10.1021/acs.jmedchem.8b01098

Reference yield: 85.0%

3-(3'-bromopropyloxy)benzaldehyde (144707-69-7) → 3-O-propoxybenzaldehyde (67698-61-7)

Guidance literature:

With samarium diiodide; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; at 0 - 20 ℃; for 3h;

DOI:10.1021/jo9702498

Reference yield: 72.0%

3-Allyloxy-N,N-diethyl-benzamide → 3-allyloxy-benzaldehyde (40359-32-8) + 3-O-propoxybenzaldehyde (67698-61-7)

Guidance literature:

With Schwartz's reagent; at 20 ℃; for 0.333333h; Product distribution / selectivity;

upstream raw materials:

3-(3'-bromopropyloxy)benzaldehyde

1-iodo-propane

meta-hydroxybenzaldehyde

3-(allyloxy)benzoic acid

Downstream raw materials:

3-propoxy-trans-cinnamic acid

C₁₀H₁₃NO₂

(Z)-ethyl 3-(3-propoxyphenyl)acrylate

(Z)-3-(3-propoxyphenyl)acrylic acid

Refernces

• 1、 Krauss, Jürgen,Stadler, Martina,Bracher, Franz. "Synthesis and Structure–Activity Relationships of Novel Benzylamine-Type Antifungals as Butenafine-Related Antimycotics". . . Retrieved 2017/05/05.
• 2、 -. "Schwartz Reagents: Methods of In Situ Generation and Use". Page/Page column 16. . Retrieved 2010/06/19.