3-Heptanol

Base Information

• Chemical Name: 3-Heptanol
• CAS No.: 589-82-2
• Deprecated CAS: 40617-58-1
• Molecular Formula: C7H16 O
• Molecular Weight: 116.203
• European Community (EC) Number: 209-661-1
• NSC Number: 88870,2586
• UNII: 12YBT48HMK
• DSSTox Substance ID: DTXSID50862251
• Nikkaji Number: J54.004H
• Wikipedia: 3-Heptanol
• Wikidata: Q4634146
• Metabolomics Workbench ID: 3341
• ChEMBL ID: CHEMBL452729
• Mol file: 589-82-2.mol

Synonyms:heptan-3-ol;3-HEPTANOL;589-82-2;3-Hydroxyheptane;Butyl ethyl carbinol;Ethyl butyl carbinol;(R)-heptan-3-ol;FEMA No. 3547;BUTYLETHYLCARBINOL;(+/-)-3-Heptanol;NSC 2586;xi-3-Heptanol;DL-3-Heptanol;1-Ethyl-1-pentanol;EINECS 209-661-1;UNII-12YBT48HMK;BRN 1719067;12YBT48HMK;AI3-21994;NSC-2586;4-01-00-01741 (Beilstein Handbook Reference);62701-49-9;Ethylbutylcarbinol;heptanol-3;3-Heptyl Alcohol;n-Heptan-3-ol;Ethyl-n-butylcarbinol;heptan - 3 - ol;3-Heptanol, 99%;3-Heptanol, >=98%;3-HEPTANOL [FHFI];SCHEMBL26280;CHEMBL452729;WLN: QY4&2;3-Heptanol, analytical standard;CH3(CH2)3CHOHCH2CH3;DTXSID50862251;NSC2586;CHEBI:179170;3-HEPTANOL, (+/-)-;NSC88870;LMFA05000483;MFCD00004586;NSC-88870;AKOS009156766;LS-2783;AS-81603;CS-0137777;FT-0615772;H0035;E78220;EN300-6504531;Q4634146

Chemical Property of 3-Heptanol

Chemical Property:

• Appearance/Colour: colourless oily liquid with a powerful, herbaceous odour
• Vapor Pressure: 1.03mmHg at 25°C
• Melting Point: -70℃
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 66 °C20 mm Hg(lit.)
• PKA: 15.31±0.20(Predicted)
• Flash Point: 130 °F
• PSA: 20.23000
• Density: 0.818 g/mL at 25 °C(lit.)
• LogP: 1.94750
• Storage Temp.: 2-8°C
• Water Solubility.: 3.984g/L(25 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: 43.7

Purity/Quality:

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

(±)-3-Heptanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Toxic by ingestion. Moderate fire risk.
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCC(CC)O
• Description: 3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
• Uses: Flotation frother, solvent and diluent in organic coatings, intermediates. 3-Heptanol can be used:As a solvent to form microenvironments around single-walled carbon nanotubes.To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCα?isoform.As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.

Technology Process of 3-Heptanol

There total 64 articles about 3-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: 38.0%

n-heptane (142-82-5) → heptan-3-ol (589-82-2) + 2-Heptanol (52390-72-4,543-49-7)

Guidance literature:

With iodosylbenzene; In acetonitrile; at 25 ℃; for 24h; Reagent/catalyst; Solvent; Time; regioselective reaction; Catalytic behavior; Inert atmosphere;

DOI:10.1002/ejic.202100359

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:

3-iodoheptane

n-butyl magnesium bromide

propionaldehyde

heptan-3-one

Downstream raw materials:

(+/-)-phthalic acid mono-(1-ethyl-pentyl ester)

3-chloroheptane

3-bromoheptane

heptan-3-one

Refernces

• 1、 Zweifel,Arzoumian. "-". . p. 2535. Retrieved 1966.
• 2、 Castro, Kelly A. D. F.,Westrup, Kátia C. M.,Silva, Sandrina,Pereira, Patrícia M. R.,Sim?es, Mário M. Q.,Neves, Maria da Gra?a P. M. S.,Cavaleiro, José A. S.,Tomé, Jo?o P. C.,Nakagaki, Shirley. "Iron(III) Complexation with Galactodendritic Porphyrin Species and Hydrocarbons’ Oxidative Transformations". . p. 2857 - 2869. Retrieved 2021/07/14.
• 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.