4-Heptanol

Base Information

• Chemical Name: 4-Heptanol
• CAS No.: 589-55-9
• Molecular Formula: C7H16O
• Molecular Weight: 116.203
• Hs Code.: 29051900
• European Community (EC) Number: 209-651-7
• NSC Number: 8695
• UNII: YG7B8091BP
• DSSTox Substance ID: DTXSID1060429
• Nikkaji Number: J95.498E
• Wikidata: Q15298225
• Metabolomics Workbench ID: 3342
• Mol file: 589-55-9.mol

Synonyms:4-HEPTANOL;Heptan-4-ol;589-55-9;Dipropylcarbinol;4-Heptyl Alcohol;UNII-YG7B8091BP;YG7B8091BP;NSC 8695;NSC-8695;EINECS 209-651-7;di-n-Propylcarbinol;Heptanol-4;NSC8695;4-?Heptanol;n-Heptan-4-ol;SCHEMBL22249;DTXSID1060429;YVBCULSIZWMTFY-UHFFFAOYSA-;CHEBI:165516;AMY23531;CH3(CH2)2CHOH(CH2)2CH3;LMFA05000484;MFCD00021934;AKOS000249481;BS-23251;CS-0132313;FT-0618575;H0036;H10221;A928716

Chemical Property of 4-Heptanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.792mmHg at 25°C
• Melting Point: -41.5 °C
• Refractive Index: 1.4175-1.4215
• Boiling Point: 161.3 °C at 760 mmHg
• PKA: 15.31±0.20(Predicted)
• Flash Point: 61.8 °C
• PSA: 20.23000
• Density: 0.818 g/cm³
• LogP: 1.94750
• Storage Temp.: Flammables area
• Water Solubility.: 4.753g/L(20 oC)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 37.7

Purity/Quality:

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

4-Heptanol >97.0%(GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCC(CCC)O

Technology Process of 4-Heptanol

There total 87 articles about 4-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: 99.0%

4-heptanone (123-19-3) → heptan-4-ol (589-55-9)

Guidance literature:

ruthenium complex; In isopropyl alcohol; at 82 ℃; for 24h; Inert atmosphere;

Reference yield: 27.0%

n-heptane (142-82-5) → n-pentyl methyl ketone (110-43-0) + heptan-3-ol (589-82-2) + 2-Heptanol (52390-72-4,543-49-7) + heptan-4-ol (589-55-9)

Guidance literature:

With [PPh₄]₂[Mn^V(N)(CN)₄]; tetrabutylammonium periodite; acetic acid; In 2,2,2-trifluoroethanol; at 23 ℃; Inert atmosphere;

DOI:10.1002/asia.201601027

Reference yield: 22.0%

n-heptane (142-82-5) → n-pentyl methyl ketone (110-43-0) + heptan-3-ol (589-82-2) + 2-Heptanol (52390-72-4,543-49-7) + heptan-4-ol (589-55-9) + heptan-3-one (106-35-4)

Guidance literature:

With [PPh₄]₂[Mn^V(N)(CN)₄]; dihydrogen peroxide; acetic acid; In 2,2,2-trifluoroethanol; at 23 ℃; for 5h; Reagent/catalyst; Inert atmosphere;

DOI:10.1021/ja5019546

upstream raw materials:

2-propenylfuran

diethyl ether

4-heptanone

isopropylmagnesium bromide

Downstream raw materials:

4-bromoheptane

4-heptylamine

4-heptanone

hept-3-ene

Refernces

• 1、 Takenaka, Shoichi,Sato, Satoshi,Takahashi, Ryoji,Sodesawa, Toshiaki. "Mesoporous MgO and Ni-MgO prepared by using carboxylic acids". . p. 4968 - 4973. Retrieved 2003.
• 2、 Rauch, Michael,Kar, Sayan,Kumar, Amit,Avram, Liat,Shimon, Linda J. W.,Milstein, David. "Metal-Ligand Cooperation Facilitates Bond Activation and Catalytic Hydrogenation with Zinc Pincer Complexes". supporting information. p. 14513 - 14521. Retrieved 2020/10/13.
• 3、 Pinto, Victor Hugo A.,Falc?o, Nathália K. S. M.,Mariz-Silva, Bárbara,Fonseca, Maria Gardennia,Rebou?as, Júlio S.. "Robust Mn(iii): N -pyridylporphyrin-based biomimetic catalysts for hydrocarbon oxidations: heterogenization on non-functionalized silica gel versus chloropropyl-functionalized silica gel". supporting information. p. 16404 - 16418. Retrieved 2020/12/03.