1-Hepten-3-OL

Base Information

• Chemical Name: 1-Hepten-3-OL
• CAS No.: 4938-52-7
• Deprecated CAS: 67928-91-0
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• European Community (EC) Number: 225-579-9
• NSC Number: 93797
• UNII: 39TWV35509
• DSSTox Substance ID: DTXSID20863472
• Nikkaji Number: J99.911C
• Wikidata: Q27256927
• Mol file: 4938-52-7.mol

Synonyms:1-HEPTEN-3-OL;4938-52-7;hept-1-en-3-ol;heptene-1-ol-3;NSC 93797;UNII-39TWV35509;EINECS 225-579-9;NSC-93797;(+/-)-1-HEPTEN-3-OL;39TWV35509;AI3-28621;1-vinylpentanol;NSC93797;1-Hepten-3-ol purum;1-Hepten-3-ol, 97%;SCHEMBL187210;()-1-HEPTEN-3-OL;FEMA NO. 4129;DTXSID20863472;1-Hepten-3-ol, analytical standard;1-Hepten-3-ol, >=98%, FG;MFCD00021940;AKOS009156465;BEA3_000113;1-HEPTEN-3-OL, (+/-)-;AS-81235;(+/-)-1-HEPTEN-3-OL [FHFI];CS-0452940;FT-0607878;1-Hepten-3-ol, purum, >=97.0% (GC);E83803;Q27256927

Chemical Property of 1-Hepten-3-OL

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 1.16mmHg at 25°C
• Melting Point: 26°C (estimate)
• Refractive Index: n20/D 1.433(lit.)
• Boiling Point: 154.5 °C at 760 mmHg
• PKA: 14.49±0.20(Predicted)
• Flash Point: 48.8 °C
• PSA: 20.23000
• Density: 0.833 g/cm³
• LogP: 1.72350
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 59.4

Purity/Quality:

99% ^*data from raw suppliers

1-Hepten-3-ol ≥98%,FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(C=C)O
• Sources: Naturally found in Litchi chinensis, Melissa officinalis, and other organisms.
• Uses: Used as a flavoring agent to produce mushroom or pepper flavors. FDA-approved for specific applications in food flavoring.
• References: [1] Fungal Volatiles as Olfactory Cues for Female Fungus Gnat, Lycoriella ingenua in the Avoidance of Mycelia Colonized Compost; DOI 10.1007/s10886-020-01210-5; [2] Quantitative comparison of volatile compounds among sevenMedicago spp. accessions; DOI 10.1007/BF02272402

Technology Process of 1-Hepten-3-OL

There total 83 articles about 1-Hepten-3-OL 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: 91.0%

Toluene-4-sulfonic acid 3-butyl-oxiranylmethyl ester → 1-hepten-3-ol (4938-52-7)

Guidance literature:

With tellurium^(2-);

DOI:10.1016/S0040-4020(97)00547-4

Reference yield: 90.0%

(E)-1-bromo-3-chloroprop-1-ene (37675-31-3) + pinacol butylboronate (69190-62-1) → 1-hepten-3-ol (4938-52-7)

Guidance literature:

(E)-1-bromo-3-chloroprop-1-ene; pinacol butylboronate; With tert.-butyl lithium; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 3.5h;

With dihydrogen peroxide; sodium hydroxide; In tetrahydrofuran; hexane; water; at 0 - 20 ℃;

DOI:10.1021/jo4018028

Reference yield: 88.0%

n-butyllithium (109-72-8,29786-93-4) + acrolein (107-02-8,25068-14-8) → 1-hepten-3-ol (4938-52-7)

Guidance literature:

n-butyllithium; acrolein; With lithium bromide; In 2-methyltetrahydrofuran; hexane; at 0 ℃; for 2h;

With ammonium chloride; In 2-methyltetrahydrofuran; hexane; water; at 0 ℃; regioselective reaction;

DOI:10.1016/j.tet.2011.01.067

upstream raw materials:

n-butyl magnesium bromide

acrolein

allyl n-butyl ether

1,4-dibromo-butane

Downstream raw materials:

1-bromo-2-heptene

(3R)-1-hepten-3-ol

1,2,3-heptanetriol

heptan-3-one

Refernces

• 1、 Han, Min,Yang, Min,Wu, Rui,Li, Yang,Jia, Tao,Gao, Yuanji,Ni, Hai-Liang,Hu, Ping,Wang, Bi-Qin,Cao, Peng. "Highly Enantioselective Iridium-Catalyzed Coupling Reaction of Vinyl Azides and Racemic Allylic Carbonates". supporting information. p. 13398 - 13405. Retrieved 2020/09/02.
• 2、 Fu, Aixiao,Jiang, Shifeng,Liu, Qiang,Liu, Xiaoran,Liu, Xiuyun,Mu, Xindong,Sun, Mengqing,Wang, Xicheng,Xu, Guoqiang,Zhao, Lingling. "Tailoring Interfacial Lewis Acid-Basic Pair on ZnO/4Mg1ZrOx Allows Dehydrogenative α-Methylenation of Alcohols with Methanol to Allylic Alcohols". . . Retrieved 2020/10/07.