3-Phenylpropyl butyrate

Base Information

• Chemical Name: 3-Phenylpropyl butyrate
• CAS No.: 7402-29-1
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• European Community (EC) Number: 231-005-8
• NSC Number: 55132
• UNII: OB0R2J7JTU
• DSSTox Substance ID: DTXSID1064663
• Nikkaji Number: J155.079I
• Wikidata: Q63408962
• Mol file: 7402-29-1.mol

Synonyms:3-Phenylpropyl butyrate;3-Phenylpropyl butanoate;7402-29-1;Butanoic acid, 3-phenylpropyl ester;Butyric acid, 3-phenylpropyl ester;Phenylpropyl butyrate;OB0R2J7JTU;3-Phenylpropyl N-butyrate;EINECS 231-005-8;NSC 55132;NSC-55132;AI3-06152;phenylpropyl butanoate;Hydrocinnamyl butyrate;Phenylpropyl n-butyrate;UNII-OB0R2J7JTU;3-PHENYLPROPYLBUTYRATE;3-phenylprop-1-yl n-butyrate;SCHEMBL8817029;DTXSID1064663;NSC55132;3-phenylpropyl butyrate, AldrichCPR;AKOS017089945;Q63408962

Chemical Property of 3-Phenylpropyl butyrate

Chemical Property:

• Vapor Pressure: 0.00136mmHg at 25°C
• Boiling Point: 297.3°Cat760mmHg
• Flash Point: 118.3°C
• PSA: 26.30000
• Density: 0.99g/cm³
• LogP: 2.96250
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCCCC1=CC=CC=C1

Technology Process of 3-Phenylpropyl butyrate

There total 4 articles about 3-Phenylpropyl butyrate 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: 86.0%

1-benzyloxy-3-phenylpropane (70770-06-8) + butanoic acid ethyl ester (105-54-4) → 2-phenylethylmethyl butanoate (7402-29-1)

Guidance literature:

With Bromotrichloromethane; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; In dichloromethane; at 20 ℃; for 12h; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.5b00663

Reference yield: 31.0%

3-Phenyl-1-propanol (122-97-4) + butyric acid (107-92-6) → 2-phenylethylmethyl butanoate (7402-29-1)

Guidance literature:

With para-dodecylbenzenesulfonic acid; In water; at 40 ℃; for 24h;

DOI:10.1021/ja016338q

Reference yield:

3-Phenyl-1-propanol (122-97-4) + butan-1-ol (71-36-3) → butyl butyrate (109-21-7) + 3-phenyl-propionic acid butyl ester (20627-49-0) + 3-phenylpropionic acid 3-phenylpropyl ester (60045-27-4) + 2-phenylethylmethyl butanoate (7402-29-1)

Guidance literature:

With C₂₉H₄₄Cl₂N₂Ru; potassium tert-butylate; In toluene; for 24h; Reflux;

DOI:10.1016/j.catcom.2013.06.002

upstream raw materials:

3-Phenyl-1-propanol

butyric acid

butan-1-ol

1-benzyloxy-3-phenylpropane

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