6-Heptenoic acid

Base Information

• Chemical Name: 6-Heptenoic acid
• CAS No.: 1119-60-4
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2916190090
• European Community (EC) Number: 214-283-5
• UNII: TZY1TN97UH
• DSSTox Substance ID: DTXSID80149769
• Nikkaji Number: J98.018H
• Wikidata: Q27117573
• Metabolomics Workbench ID: 451
• Mol file: 1119-60-4.mol

Synonyms:6-Heptenoic acid;Hept-6-enoic acid;1119-60-4;epsilon-heptenoic acid;TZY1TN97UH;C7:1n-1;EINECS 214-283-5;MFCD00014382;UNII-TZY1TN97UH;6-Heptenoic acid, 99%;SCHEMBL335817;CHEBI:38363;AMY7501;DTXSID80149769;LMFA01030016;AKOS006221238;AS-49569;CS-0097711;FT-0621149;A25939;EN300-160225;I11996;J-002674;Q27117573

Chemical Property of 6-Heptenoic acid

Chemical Property:

• Vapor Pressure: 0.0305mmHg at 25°C
• Melting Point: -6.5oC(lit.)
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 226°Cat760mmHg
• PKA: 4.75±0.10(Predicted)
• Flash Point: 113.3°C
• PSA: 37.30000
• Density: 0.957g/cm³
• LogP: 1.81740
• Storage Temp.: 2-8°C
• Water Solubility.: Miscible with water.
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

6-Heptenoic acid 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1747265
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCCCC(=O)O
• Uses: 6-Heptenoic acid may be used in the preparation of 6-(iodomethyl)-hexanolide, via iodo-lactonization.

Technology Process of 6-Heptenoic acid

There total 67 articles about 6-Heptenoic 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: 94.0%

methyl hept-6-enoate (1745-17-1) → hept-6-enoic acid (1119-60-4)

Guidance literature:

With sodium hydroxide; water; In ethanol; for 4h; Reflux;

DOI:10.1002/ejoc.200800332

Reference yield: 92.0%

(bicyclo[4.1.0]heptan-1-yloxy)trimethylsilane (38858-74-1) → hept-6-enoic acid (1119-60-4)

Guidance literature:

With [bis(acetoxy)iodo]benzene; In acetic acid; at 20 ℃; for 8h;

DOI:10.1016/S0040-4020(98)00862-X

Reference yield: 91.8%

ethyl 6-heptenoate (25118-23-4) → hept-6-enoic acid (1119-60-4)

Guidance literature:

ethyl 6-heptenoate; With sodium hydroxide; In ethanol; water; for 4h; Reflux;

With hydrogenchloride; In water; pH=5;

upstream raw materials:

7-methyl-2-oxepanone

hept-6-ynoic acid

7-chloroheptanoic acid

2-(Penten-5-yl)malonic acid

Downstream raw materials:

benzyl hept-6-enoate

(S)-2-(4-Hept-6-enoylamino-benzoylamino)-pentanedioic acid di-tert-butyl ester

Hept-6-enoic acid (2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-((S)-1-pentyl-hex-5-enyloxy)-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yloxy]-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yl ester

Hept-6-enoic acid (2S,3R,4R,5S,6S)-4,5-bis-benzyloxy-6-methyl-2-[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-((S)-1-pentyl-hex-5-enyloxy)-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yloxy]-tetrahydro-pyran-3-yl ester

Refernces

• 1、 SMISSMAN,SORENSON. "SYNTHESIS OF 6-HEPTENOIC ACID.". . p. 324 - 324. Retrieved 1965.
• 2、 Heck,R.F.. "-". . p. 3116 - 3120. Retrieved 1963.
• 3、 Kirihara, Masayuki,Yokoyama, Satoshi,Kakuda, Hiroko,Momose, Takefumi. "Hypervalent λ(n)-iodane-mediated fragmentation of tertiary cyclopropanol systems". . p. 13943 - 13954. Retrieved 1998.
• 4、 Hwu, Jih Ru,Shiao, Shui-Sheng,Tsay, Shwu-Chen. "β-Effects of silicon in directing fragmentation of β- silylcycloalkanone radical cations [12]". . p. 5899 - 5900. Retrieved 2000.
• 5、 Dennig, Alexander,Kurakin, Sara,Kuhn, Miriam,Dordic, Andela,Hall, Mélanie,Faber, Kurt. "Enzymatic Oxidative Tandem Decarboxylation of Dioic Acids to Terminal Dienes". . p. 3473 - 3477. Retrieved 2016.
• 6、 Kirihara, Masayuki,Yokoyama, Satoshi,Kakuda, Hiroko,Momose, Takefumi. "Efficient fragmentation of the tertiary cyclopropanol system: Oxidation of 1- (trimethylsiloxy)bicyclo[n.1.0]alkanes and analogues by using phenyliodine(III) diacetate". . p. 6907 - 6910. Retrieved 1995.
• 7、 Lamb,R.C. et al.. "-". . p. 3483 - 3486. Retrieved 1963.
• 8、 Starostin,Furman,Ignatenko,Barkova,Nikishin. "Synthesis of unsaturated dibasic acid esters from five-, six-, and seven-membered cycloalkanones". . p. 2016 - 2019. Retrieved 2006.
• 9、 B?rjesson, Marino,Moragas, Toni,Martin, Ruben. "Ni-Catalyzed Carboxylation of Unactivated Alkyl Chlorides with CO2". supporting information. p. 7504 - 7507. Retrieved 2016/07/06.