1-Heptanol

Base Information

• Chemical Name: 1-Heptanol
• CAS No.: 111-70-6
• Molecular Formula: C7H16O
• Molecular Weight: 116.203
• Hs Code.: 29051900
• European Community (EC) Number: 203-897-9,258-615-7
• ICSC Number: 1082
• NSC Number: 3703
• UN Number: 2810
• UNII: 8JQ5607IO5
• DSSTox Substance ID: DTXSID8021937
• Nikkaji Number: J2.457K
• Wikipedia: 1-Heptanol
• Wikidata: Q113820
• Metabolomics Workbench ID: 3212
• ChEMBL ID: CHEMBL273459
• Mol file: 111-70-6.mol

Synonyms:1 Heptanol;1-Heptanol;Alcohol, Heptyl;Heptanol;Heptyl Alcohol;n Heptanol;n-Heptanol

Chemical Property of 1-Heptanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.5 mm Hg ( 20 °C)
• Melting Point: -36 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)
• Boiling Point: 176.9 °C at 760 mmHg
• PKA: 15.38±0.10(Predicted)
• Flash Point: 73.9 °C
• PSA: 20.23000
• Density: 0.822 g/cm³
• LogP: 1.94910
• Storage Temp.: Store below +30°C.
• Solubility.: 1g/l
• Water Solubility.: 2.85 g/L (100 ºC)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 35.4
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

1-Heptanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36-52
• Safety Statements: 36-36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCCCCO
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C; on spraying or dispersing, however, much faster.
• Effects of Short Term Exposure: The substance is irritating to the eyes and respiratory tract. The substance is mildly irritating to the skin. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. Exposure at high levels could cause effects on the central nervous system.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Description: Heptyl alcohol has a faint, aromatic, fatty odor and a pungent, spicy taste. It may be synthesized by reduction of enanthic aldehyde, which is a distillation product of castor oil.
• Uses: 1-Heptanol, is used in the fragrance industry due to its pleasant smell. 1-Heptanol have also been used in the fragrance industry due to its pleasant smell.

Technology Process of 1-Heptanol

There total 232 articles about 1-Heptanol 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: 65.0%

carbon monoxide (201230-82-2) + 2-hexene (592-43-8) → 2-Heptanol (52390-72-4,543-49-7) + n-heptan1ol (111-70-6)

Guidance literature:

With [bis(2-methylallyl)cycloocta-1,5-diene]ruthenium(II); 2-(dicyclohexylphosphanyl)-1-(2-methoxyphenyl)-1H-imidazole; hydrogen; In toluene; at 160 ℃; for 24h; under 37503.8 Torr; Overall yield = 88 %Chromat.; regioselective reaction; Autoclave; Inert atmosphere;

DOI:10.1021/ja4060977

Reference yield: 63.0%

3-hexene (592-47-2) + carbon monoxide (201230-82-2) → 2-Heptanol (52390-72-4,543-49-7) + n-heptan1ol (111-70-6)

Guidance literature:

With [bis(2-methylallyl)cycloocta-1,5-diene]ruthenium(II); 2-(dicyclohexylphosphanyl)-1-(2-methoxyphenyl)-1H-imidazole; hydrogen; In toluene; at 160 ℃; for 24h; under 37503.8 Torr; Overall yield = 85 %Chromat.; regioselective reaction; Autoclave; Inert atmosphere;

DOI:10.1021/ja4060977

Reference yield: 1.5%

n-heptane (142-82-5) → heptan-3-ol (589-82-2) + 2-Heptanol (52390-72-4,543-49-7) + heptan-4-ol (589-55-9) + n-heptan1ol (111-70-6)

Guidance literature:

With iron (III) meso-tetrakis (2,6-dichlorophenylporphyrin-β-octabromo)chloride; iodosylbenzene; In dichloromethane; at 20 ℃; for 1h; Product distribution; other iron-porphyrins; other alkane;

DOI:10.1039/c39910000440

upstream raw materials:

oxirane

n-pentylmagnesium bromide

pentane

heptanal

Downstream raw materials:

Nicotinsaeure-heptylester

phenyl-acetic acid heptyl ester

diheptyl phthalate

tetraphenylethane-1,2-diol

Refernces

• 1、 Ropartz, Loic,Foster, Douglas F.,Morris, Russell E.,Slawin, Alexandra M. Z.,Cole-Hamilton, David J.. "Hydrocarbonylation reactions using alkylphosphine-containing dendrimers based on a polyhedral oligosilsesquioxane core". . p. 1997 - 2008. Retrieved 2002.
• 2、 Chen, Joseph,Wayman, Kjirsten A.,Belshe, Marie A.,DiMare, Marcello. "Anomalous Rapid Reduction of Salicylaldehyde by Pyridine-Borane. Mechanism and Application to Selective Aldehyde Reduction". . p. 523 - 527. Retrieved 1994.
• 3、 Yuan, Gang,Wu, Chan,Zeng, Guorong,Niu, Xiaopo,Shen, Guoqiang,Wang, Li,Zhang, Xiangwen,Luque, Rafael,Wang, Qingfa. "Kolbe Electrolysis of Biomass-Derived Fatty Acids Over Pt Nanocrystals in an Electrochemical Cell". . p. 642 - 648. Retrieved 2020.
• 4、 Mizoroki,Kioka,Suzuki,Sakatani,Okumura,Maruya. "BEHAVIOR OF AMINE IN RHODIUM COMPLEX-TERTIARY AMINE CATALYST SYSTEM ACTIVE FOR HYDROGENATION OF ALDEHYDE UNDER OXO REACTION CONDITIONS.". . p. 577 - 578. Retrieved 1984.
• 5、 Linn, D. E.,King, R. B.,King, A. D.. "Formate reduction of aldehydes using a photogenerated chromium carbonyl catalyst". . p. C1 - C4. Retrieved 1988.
• 6、 Millon,J.,Linstrumelle,G.. "-". . p. 1095 - 1098. Retrieved 1976.
• 7、 Nakajin, Shizuo,Tamura, Fumihiro,Takase, Noriko,Toyoshima, Satoshi. "Carbonyl reductase activity exhibited by pig testicular 20β- hydroxysteroid dehydrogenase". . p. 1215 - 1218. Retrieved 1997.
• 8、 Vasam, Chandra S.,Modem, Sarangapani,Kankala, Shravankumar,Kanne, Shanker,Budige, Geeta,Vadde, Ravinder. "Synthesis characterization and hydroformylation activity of new mononuclear rhodium(I) compounds incorporated with polar-group functionalized phosphines". . p. 77 - 86. Retrieved 2010.
• 9、 Hreczycho, Grzegorz. "An efficient catalytic approach for the synthesis of unsymmetrical siloxanes". . p. 67 - 72. Retrieved 2015.
• 10、 Dzhemilev, U. M.,Balezina, G. G.,Volkova, L. A.,Krivonogov, V. P.,Tolstikov, G. A.. "INSECT PHEROMONES AND THEIR ANALOGS III. SYNTHESIS OF THE SEX ATTRACTANTS OF SOME LEPIDOPTERA". . p. 82 - 85. Retrieved 1980.