2,2-Dimethyl-3-octanol

Base Information

• Chemical Name: 2,2-Dimethyl-3-octanol
• CAS No.: 19841-72-6
• Molecular Formula: C10H22 O
• Molecular Weight: 158.284
• Hs Code.: 2905199090
• NSC Number: 97551
• Nikkaji Number: J2.344.034B
• Mol file: 19841-72-6.mol

Synonyms:2,2-Dimethyl-3-octanol;19841-72-6;2,2-dimethyloctan-3-ol;3-Octanol, 2,2-dimethyl-;NSC97551;3-Octanol,2-dimethyl-;SCHEMBL2395540;AZIWNYAWODSERA-UHFFFAOYSA-N;MFCD00021945;NSC 97551;NSC-97551;AKOS009158799

Chemical Property of 2,2-Dimethyl-3-octanol

Chemical Property:

• Vapor Pressure: 0.115mmHg at 25°C
• Melting Point: -1.53°C (estimate)
• Refractive Index: 1.4320
• Boiling Point: 194.5°Cat760mmHg
• PKA: 15.44±0.20(Predicted)
• Flash Point: 82.5°C
• PSA: 20.23000
• Density: 0.826g/cm³
• LogP: 2.97370
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 158.167065321
• Heavy Atom Count: 11
• Complexity: 91.5

Purity/Quality:

99% ^*data from raw suppliers

2,2-Dimethyl-3-octanol ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(C(C)(C)C)O

Technology Process of 2,2-Dimethyl-3-octanol

There total 7 articles about 2,2-Dimethyl-3-octanol 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%

tert.-butyl lithium (594-19-4) + hexanal (66-25-1) → 2,2-dimethoxy-3-octanol (19841-72-6)

Guidance literature:

In diethyl ether; pentane; 1.) -78 deg C, 1 h, 2.) room temp., 2.5 h;

DOI:10.1021/jo00171a035

Reference yield: 62.0%

hexyl-methyl-ketone (111-13-7) → Bromoform (75-25-2) + 2,2-dimethoxy-3-octanol (19841-72-6) + methyl heptanoate (106-73-0) + trimethyl orthoformate (149-73-5)

Guidance literature:

With methanol; sodium bromide; at 30 ℃; electrolysis (Pt-anode, Cu-Zn (60:40)-cathode, 220 mA/cm² constant current density);

DOI:10.1016/S0040-4020(01)87078-2

Reference yield:

1 ,5-pentanediol (111-29-5) → 3,4-dihydro-2H-pyran (110-87-2) + 3,4,5,6-tetrahydro-2H-pyran-2-one (542-28-9,26354-94-9) + propan-1-ol (71-23-8) + 2-Methylcyclopentanone (1120-72-5) + n-Pent-4-enyl alcohol (821-09-0) + ethanol (64-17-5) + pentan-1-ol (71-41-0) + 2,2-dimethoxy-3-octanol (19841-72-6) + 4-pentenyl propionate (30563-30-5) + 4-pentenyl pentanoate (30563-32-7) + Cyclopentanol (96-41-3) + cyclohexyl cyclohexanecarboxylate (15840-96-7) + cyclopentanone (120-92-3) + cyclohexylmethyl alcohol (100-49-2)

Guidance literature:

With air pretreated CeO₂; at 350 ℃; under 760.051 Torr; Flow reactor;

DOI:10.1016/j.apcata.2020.117722

upstream raw materials:

pentylmagnesium chloride

pivaloyl chloride

tert.-butyl lithium

hexanal

Downstream raw materials:

(4SR,5SR)-4-butyl-2,2-dimethyl-5-phenyl-5-(trimethylsilyl)oxy-3-pentanone

(4SR,5RS)-4-butyl-2,2-dimethyl-5-phenyl-5-(trimethylsilyl)oxy-3-pentanone

(4SR,5SR)-4-butyl-2,2-dimethyl-5-hydroxy-5-phenyl-3-pentanone

(4SR,5RS)-4-butyl-2,2-dimethyl-5-hydroxy-5-phenyl-3-pentanone

Refernces

• 1、 Nikishin, Gennady I.,Elinson, Michail N.,Makhova, Irina V.. "Electrochemical oxidation of ketones in methanol in the presence of alkali metal bromides". . p. 895 - 905. Retrieved 2007/10/02.