Hexaenoic acid

Base Information

• Chemical Name: Hexaenoic acid
• CAS No.: 1191-04-4
• Molecular Formula: C6H10 O2
• Molecular Weight: 114.144
• DSSTox Substance ID: DTXSID5061588
• Wikidata: Q27130883
• Mol file: 1191-04-4.mol

Synonyms:hexaenoic acid;2-hexenic acid;DTXSID5061588;BCP23189;AKOS025243617;FT-0604930;FT-0612495

Chemical Property of Hexaenoic acid

Chemical Property:

• Vapor Pressure: 0.0535mmHg at 25°C
• Melting Point: 33-35 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Boiling Point: 217 °C(lit.)
• PKA: 4.80±0.10(Predicted)
• Flash Point: 115.4°C
• PSA: 37.30000
• Density: 0.985g/cm³
• LogP: 1.42730
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 94.7

Purity/Quality:

98% ^*data from raw suppliers

2-HEXENOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC=CC(=O)O

Technology Process of Hexaenoic acid

There total 31 articles about Hexaenoic acid 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: 100.0%

hexa-2,4-dienoic acid (110-44-1,91751-55-2) → 2-hexenoic acid (1191-04-4)

Guidance literature:

With hydrogen; palladium(II) complex of ferrocenylamine sulfide ⁽¹⁾; In acetone; for 12h; under 4137.2 Torr;

DOI:10.1016/0040-4039(91)80065-E

Reference yield: 99.0%

trimetylsilylketene (4071-85-6) + butyraldehyde (123-72-8) → 2-hexenoic acid (1191-04-4)

Guidance literature:

With boron trifluoride diethyl etherate; In diethyl ether; Ambient temperature;

DOI:10.1080/00397919508010783

Reference yield: 89.0%

2-hexenal (505-57-7) → 2-hexenoic acid (1191-04-4)

Guidance literature:

With potassium hydroxide; silver nitrate; In ethanol; water; Ambient temperature;

upstream raw materials:

sorbic Acid

3-hydroxyhexanoic acid

2-hexenal

hex-2-ynoic acid

Downstream raw materials:

2-Pentanone

Glyoxilic acid

hexanoic acid

2-Bromo-3-fluoro-hexanoic acid

Refernces

• 1、 Farmer,Hughes. "-". . p. 304,305. Retrieved 1934.
• 2、 Moehlmann, Lennart,Ludwig, Stefan,Blechert, Siegfried. "NHC-catalysed highly selective aerobic oxidation of nonactivated aldehydes". . p. 602 - 607. Retrieved 2013.
• 3、 Yu, Kai,Miao, Bukeyan,Wang, Wenqi,Zakarian, Armen. "Direct Enantioselective and Regioselective Alkylation of β,γ-Unsaturated Carboxylic Acids with Chiral Lithium Amides as Traceless Auxiliaries". supporting information. . Retrieved 2019/03/19.
• 4、 Wang, Guojin,Tang, Yu,Zhang, Yu,Liu, Xiaohua,Lin, Lili,Feng, Xiaoming. "Enantioselective Synthesis of N?H-Free 1,5-Benzothiazepines". supporting information. p. 554 - 557. Retrieved 2017/01/18.