4-Decanol

Base Information

• Chemical Name: 4-Decanol
• CAS No.: 2051-31-2
• Molecular Formula: C10H22O
• Molecular Weight: 158.284
• Hs Code.: 2905199090
• European Community (EC) Number: 218-117-2
• NSC Number: 2637
• DSSTox Substance ID: DTXSID00870927
• Nikkaji Number: J80.381B
• Wikidata: Q31838893
• Mol file: 2051-31-2.mol

Synonyms:4-DECANOL;2051-31-2;Decan-4-ol;(R)-4-Decanol;Decanol-4;EINECS 218-117-2;AI3-19949;Hexylpropylcarbinol;4-Decyl Alcohol;NSC2637;MFCD00039627;1-Propylheptyl alcohol;SCHEMBL77285;DTXSID00870927;CAA05131;NSC 2637;NSC-2637;AKOS009156586;SB85063;CS-0320716;D1380;FT-0618326;D89845

Chemical Property of 4-Decanol

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 0.0365mmHg at 25°C
• Melting Point: -11.4°C
• Refractive Index: 1.431-1.433
• Boiling Point: 213.4 °C at 760 mmHg
• PKA: 15.44±0.20(Predicted)
• Flash Point: 82.2 °C
• PSA: 20.23000
• Density: 0.826 g/cm³
• LogP: 3.11780
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 158.167065321
• Heavy Atom Count: 11
• Complexity: 71.3

Purity/Quality:

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

4-Decanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 24/25-37/39-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(CCC)O

Technology Process of 4-Decanol

There total 50 articles about 4-Decanol 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: 71.0%

decane (124-18-5) → decan-3-ol (1565-81-7) + decan-2-ol (1120-06-5) + 3,8-decane diol (127818-70-6) + decan-3-one (928-80-3) + 2,7-decane diol (4470-03-5) + 2,8-decane diol + 3,7-decane diol + 4-decanol (2051-31-2)

Guidance literature:

With glucose dehydrogenase from Bacillus megaterium; cytochrome P₄₅₀ monooxygenase CYP₅₀₅E₃ from Aspergillus terreus; nicotinamide adenine dinucleotide; In aq. phosphate buffer; at 25 ℃; for 24h; Reagent/catalyst; regioselective reaction; Catalytic behavior; Enzymatic reaction;

DOI:10.1002/anie.202001055

Reference yield: 45.0%

dec-1-en-4-ol (36971-14-9) + acrolein (107-02-8,25068-14-8) → 4-decanol (2051-31-2) + 6-hexyltetrahydropyran-2-ol (56956-11-7)

Guidance literature:

With hydrogen; platinum(IV) oxide; ruthenium; In dichloromethane; at 20 ℃; for 15h; under 760 Torr;

DOI:10.1021/ol027347m

Reference yield:

decane (124-18-5) → decan-3-ol (1565-81-7) + decan-2-ol (1120-06-5) + decan-5-ol (5205-34-5) + decan-5-one (820-29-1) + decan-4-one (624-16-8) + 4-decanol (2051-31-2)

Guidance literature:

With ferrous(II) sulfate heptahydrate; manganese sulfate pentahydrate; air; D-glucose; calcium chloride; In water; at 25 ℃; for 168h; pH=6.0; regioselective reaction; Microbiological reaction;

DOI:10.1246/bcsj.82.105

upstream raw materials:

heptanal

di-n-propyl zinc

(S)-(E)-4-(dimethylphenylsilyl)-2-decene

C₁₀H₂₀O

Downstream raw materials:

6-hexyltetrahydro-2H-pyran-2-one

(4S)-decan-4-ol

(S)-decan-4-ol

4,7-decanediol

Refernces

• 1、 Ebrecht, Ana C.,Aschenbrenner, Jasmin C.,Smit, Martha S.,Opperman, Diederik J.. "Biocatalytic synthesis of non-vicinal aliphatic diols". supporting information. p. 439 - 445. Retrieved 2021/01/29.
• 2、 -. "ALKANE OXIDATION BY MODIFIED HYDROXYLASES". Paragraph 0323; 0324. . Retrieved 2016/02/16.