Isopentyl benzoate

Base Information

• Chemical Name: Isopentyl benzoate
• CAS No.: 94-46-2
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 2916310090
• European Community (EC) Number: 202-334-4
• NSC Number: 9284
• UNII: 0AY72CK43K
• DSSTox Substance ID: DTXSID8047185
• Nikkaji Number: J45.962C
• Wikidata: Q27236554
• Metabolomics Workbench ID: 46025
• ChEMBL ID: CHEMBL2260711
• Mol file: 94-46-2.mol

Synonyms:Isoamyl benzoate;Isopentyl benzoate;94-46-2;3-Methylbutyl benzoate;Benzoic acid isoamyl ester;Isopentyl alcohol, benzoate;1-Butanol, 3-methyl-, benzoate;1-(3-Methyl)butyl benzoate;BENZOIC ACID, ISOPENTYL ESTER;Isoamylbenzoate;3-Methyl-1-butyl benzoate;Benzoic acid, 1-(3-methyl)butyl ester;FEMA No. 2058;Isoamyl-benzoate;Benzoic acid, 3-methylbutyl ester;Isoamyl benzoate (natural);NSC 9284;benzoic acid 3-methylbutyl ester;1-Butanol, 3-methyl-, 1-benzoate;EINECS 202-334-4;BRN 1946447;UNII-0AY72CK43K;AI3-01966;0AY72CK43K;DTXSID8047185;NSC-9284;Isopentyl alcohol, benzoate (6CI,8CI);Isoamyl=benzoate;so-Amyl benzoate;iso-amyl benzoate;2-Dimethylaminoethylbenzoate (DMB);1-Butanol, benzoate;ISOAMYL BENZOATE [MI];SCHEMBL132524;WLN: 1Y1&2OVR;ISOAMYL BENZOATE [FCC];ISOAMYL BENZOATE [FHFI];3-Methyl-1-butanol 1-benzoate;CHEMBL2260711;DTXCID6027185;FEMA 2058;NSC9284;CHEBI:179910;1-Butanol, 3-methyl-,1-benzoate;Benzoic acid-(3-methylbutyl) ester;Tox21_302461;BBL011533;MFCD00026515;STL146651;AKOS005720808;Isoamyl benzoate, >=98%, FCC, FG;LS-2838;CAS-94-46-2;NCGC00256869-01;AC-18094;AS-57016;B0071;CS-0154227;FT-0627319;BENZOIC ACID 1-(3-METHYL)BUTYL ESTER;E75850;A844963;Q27236554;54846-63-8

Chemical Property of Isopentyl benzoate

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.0125mmHg at 25°C
• Refractive Index: n20/D 1.494(lit.)
• Boiling Point: 260 ºC at 760 mmHg
• Flash Point: 109.4 ºC
• PSA: 26.30000
• Density: 0.987 g/cm³
• LogP: 2.88950
• Storage Temp.: Store below +30°C.
• Water Solubility.: Insoluble in water
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 169

Purity/Quality:

99.9% ^*data from raw suppliers

Isoamyl Benzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C1=CC=CC=C1
• Description: Isoamyl benzoate has a fruity, slightly pungent odor. May be prepared by transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzoyl chloride and isoamyl acetate.
• Uses: In perfumery and cosmetics.

Technology Process of Isopentyl benzoate

There total 46 articles about Isopentyl benzoate 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: 98.0%

phenyl isopropyl ketone (611-70-1) + isopentyl nitrite (110-46-3) → isoamyl benzoate (94-46-2)

Guidance literature:

phenyl isopropyl ketone; With potassium hexamethylsilazane; In tetrahydrofuran; at -78 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

isopentyl nitrite; In tetrahydrofuran; at -78 - 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.1c01169

Reference yield: 98.0%

3-methyl-2-butenyl benzoate (5205-11-8) → isoamyl benzoate (94-46-2)

Guidance literature:

With iron(III)-acetylacetonate; ethanol; phenylsilane; thiophenol; In propan-1-ol; at 23 ℃; for 46h; Reagent/catalyst; Inert atmosphere;

DOI:10.1021/jacs.0c09544

Reference yield: 96.0%

1-phenyl-propan-1-one (93-55-0) + isopentyl nitrite (110-46-3) → isoamyl benzoate (94-46-2)

Guidance literature:

1-phenyl-propan-1-one; With potassium hexamethylsilazane; In tetrahydrofuran; at -78 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

isopentyl nitrite; In tetrahydrofuran; at -78 - -20 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.1c01169

upstream raw materials:

benzoic acid methyl ester

i-Amyl alcohol

α,α,α-trifluorotoluene

benzoic acid ethyl ester

Downstream raw materials:

3-Methyl-1-butene

benzoic acid

benzene

(3-hydroxy-3-methylbutyl) benzoate

Refernces

• 1、 Ye, Yang,Ma, Guobin,Yao, Ken,Gong, Hegui. "Zn-Mediated Hydrodeoxygenation of Tertiary Alkyl Oxalates". supporting information. p. 1625 - 1628. Retrieved 2021/01/18.
• 2、 -. "Method for reductive hydrogenation of tertiary alkyl alcohol". Paragraph 0033-0045. . Retrieved 2020/07/15.