Hexyl crotonate

Base Information

• Chemical Name: Hexyl crotonate
• CAS No.: 1617-25-0
• Molecular Formula: C10H18 O2
• Molecular Weight: 170.25
• European Community (EC) Number: 240-997-1,242-808-8
• UNII: L8K16M475M
• DSSTox Substance ID: DTXSID00883532
• Nikkaji Number: J387.697G,J57.852E
• Wikidata: Q27282837
• ChEMBL ID: CHEMBL3273404
• Mol file: 1617-25-0.mol

Synonyms:Hexyl crotonate;2-Butenoic acid, hexyl ester;Hexyl 2-butenoate;19089-92-0;hexyl (E)-but-2-enoate;1617-25-0;n-Hexyl 2-butenoate;CROTONIC ACID, HEXYL ESTER;Hexyl trans-2-butenoate;hexyl but-2-enoate;hexylcrotonate;FEMA No. 3354;2-Butenoic acid, hexyl ester, (2E)-;n-Hexyl 2-butenoate (natural);Crotonic acid, hexyl ester, (E)-;EINECS 242-808-8;HEXYL-2-BUTENOATE;NSC 67983;BRN 2431113;UNII-L8K16M475M;AI3-04687;L8K16M475M;2-Butenoic acid, hexyl ester, (E)-;hexyl 2 - butenoate;Crotonic acid hexyl ester;NSC-67983;hexylbut-2-enoate;2-Butenoic acid hexyl ester;TRANS-HEXYL CROTONATE;Hexyl (2E)-2-butenoate #;SCHEMBL111969;SCHEMBL111970;HEXYL (E)-2-BUTENOATE;HEXYL 2-BUTENOATE, N-;CHEMBL3273404;DTXSID00883532;HEXYL TRANS-BUT-2-ENOATE;HEXYL-2-BUTENOATE [FCC];CHEBI:180227;MZNHUHNWGVUEAT-XBXARRHUSA-N;N-HEXYL-2-BUTENOATE [FHFI];AKOS024437680;LS-2809;Hexyl trans-2-butenoate, >=95%, FG;Hexyl trans-2-butenoate, >=95%, FCC;AS-59594;Q27282837

Chemical Property of Hexyl crotonate

Chemical Property:

• Vapor Pressure: 0.146mmHg at 25°C
• Boiling Point: 215.6°Cat760mmHg
• Flash Point: 89.4°C
• PSA: 26.30000
• Density: 0.892g/cm³
• LogP: 2.68600
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCOC(=O)C=CC
• Isomeric SMILES: CCCCCCOC(=O)/C=C/C

Technology Process of Hexyl crotonate

There total 1 articles about Hexyl crotonate 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: 92.0%

(E)-but-2-enoic acid (107-93-7) + hexan-1-ol (111-27-3) → hexyl (2E)-but-2-enoate (1617-25-0)

Guidance literature:

With glucose-diphenylaminium tosylate-derived carbon solid acid (GDTCSA); In n-heptane; at 80 ℃; for 24h;

DOI:10.1039/c4gc01395f

Reference yield: 76.0%

triphenylstannane (892-20-6) + hexyl (2E)-but-2-enoate (1617-25-0) → hexyl 3-triphenylstannylbutanoate (136843-74-8)

Guidance literature:

triethyl borane; In hexane; benzene; addn. of hexane soln. of Et3B to a soln. of hexyl crotonate and Ph3SnH in benzene at 25°C under Ar, stirring for 3 h at 25°C; concn. in vac., chromy. on silica gel, elem. anal.;

DOI:10.1246/bcsj.64.2585

upstream raw materials:

(E)-but-2-enoic acid

hexan-1-ol

Downstream raw materials:

hexyl 3-triphenylstannylbutanoate