3-Phenylpropyl propionate

Base Information

• Chemical Name: 3-Phenylpropyl propionate
• CAS No.: 122-74-7
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2915509000
• European Community (EC) Number: 204-571-9
• NSC Number: 6032
• UNII: C4756E9F55
• DSSTox Substance ID: DTXSID80861757
• Nikkaji Number: J69.784B
• Wikidata: Q27275172
• Metabolomics Workbench ID: 47328
• Mol file: 122-74-7.mol

Synonyms:3-Phenylpropyl propanoate;3-Phenylpropyl propionate;122-74-7;Phenylpropyl propionate;Hydrocinnamyl propionate;Benzenepropanol, 1-propanoate;BENZENEPROPANOL, PROPANOATE;3-Phenyl-1-propanol propionate;3-Phenyl propyl propionate;1-Propanol, 3-phenyl-, propionate;FEMA No. 2897;NSC 6032;Phenylpropyl n-propionate;EINECS 204-571-9;BRN 3272005;AI3-18535;UNII-C4756E9F55;NSC-6032;C4756E9F55;Benzenepropanol,1-propanoate;1-Propanol, propionate;3 - phenylpropyl propionate;beta -phenylpropyl propionate;cis-3-HEXENYLSALICYLATE;SCHEMBL873128;.beta.-Phenylpropyl propionate;PROPANOATE, PHENYLPROPYL;FEMA 2897;DTXSID80861757;NSC6032;CHEBI:179906;3-Phenylpropyl propionate, >=97%;AKOS024319243;LS-3051;3-PHENYLPROPYL PROPANOATE [FHFI];FT-0693067;Q27275172

Chemical Property of 3-Phenylpropyl propionate

Chemical Property:

• Appearance/Colour: COLORLESS TO LIGHT YELLOW LIQUID
• Vapor Pressure: 0.00381mmHg at 25°C
• Refractive Index: n20/D 1.4920(lit.)
• Boiling Point: 280.3 °C at 760 mmHg
• Flash Point: 116.9 °C
• PSA: 26.30000
• Density: 1.0 g/mL at 25 °C(lit.)
• LogP: 2.57240
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

HYDROCINNAMYL PROPIONATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Phenylpropyl propionate

There total 9 articles about 3-Phenylpropyl propionate 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: 96.0%

2-Bromo-propionic acid 3-phenyl-propyl ester → propionic acid-(3-phenyl-propyl ester) (122-74-7)

Guidance literature:

With water; germaniumtetrachloride; triphenylphosphine; In tetrahydrofuran; for 24h; Heating;

DOI:10.1016/S0040-4039(97)10841-3

Reference yield: 95.0%

3-Phenyl-1-propanol (122-97-4) + propionic acid (802294-64-0,79-09-4) → propionic acid-(3-phenyl-propyl ester) (122-74-7)

Guidance literature:

With p-nitrobenzoic anhydride; scandium tris(trifluoromethanesulfonate); In nitromethane; for 2h; Ambient temperature;

DOI:10.1021/ja00120a030

Reference yield: 86.0%

3-Phenyl-1-propanol (122-97-4) + Thiopropionic acid S-hexyl ester (98955-09-0) → propionic acid-(3-phenyl-propyl ester) (122-74-7)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In acetonitrile; Ambient temperature; Pt-electrodes, 50 mA;

DOI:10.1246/cl.1990.1223

upstream raw materials:

S-ethyl propanethioate

3-Phenyl-1-propanol

S-isopropyl thiol-propionate

isobutyl thiopropionate

Refernces

• 1、 Chatterjee, Tanmay,Saha, Debasree,Ranu, Brindaban C.. "Solvent-free transesterification in a ball-mill over alumina surface". experimental part. p. 4142 - 4144. Retrieved 2012/08/28.
• 2、 Ishihara, Kazuaki,Kubota, Manabu,Kurihara, Hideki,Yamamoto, Hisashi. "Scandium Trifluoromethanesulfonate as an Extremely Active Acylation Catalyst". . p. 4413 - 4414. Retrieved 2007/10/02.