3-Pentanol

Base Information

• Chemical Name: 3-Pentanol
• CAS No.: 584-02-1
• Molecular Formula: C5H12 O
• Molecular Weight: 88.1497
• Hs Code.: 29051500
• European Community (EC) Number: 209-526-7
• ICSC Number: 0536
• NSC Number: 8654
• UN Number: 1105
• UNII: X4ELC182I5
• DSSTox Substance ID: DTXSID8060400
• Nikkaji Number: J2.675A
• Wikipedia: 3-Pentanol
• Wikidata: Q590622
• Metabolomics Workbench ID: 137406
• ChEMBL ID: CHEMBL47100
• Mol file: 584-02-1.mol

Synonyms:3-PENTANOL;584-02-1;Pentan-3-ol;Diethyl carbinol;Pentanol-3;3-Pentyl alcohol;1-Ethyl-1-propanol;NSC 8654;EINECS 209-526-7;BRN 1730964;UNII-X4ELC182I5;(C2H5)2CHOH;AI3-24335;X4ELC182I5;CHEBI:77519;3-Hydroxypentane;NSC-8654;4-01-00-01662 (Beilstein Handbook Reference);Diethylcarbinol;3-Pentanol, 98%;3-PENTANOL [MI];CHEMBL47100;QSPL 143;WLN: QY2&2;DTXSID8060400;NSC8654;Isoamyl alcohol (primary/secondary);MFCD00004574;AKOS000248912;HY-W087988;SB83759;UN 2706;3-Pentanol, purum, >=98.0% (GC);Isoamyl alcohol (secondary);(3-Pentanol);LS-101868;CS-0128838;FT-0616298;P0057;EN300-108903;Q590622

Chemical Property of 3-Pentanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.95mmHg at 25°C
• Melting Point: -75 ºC
• Refractive Index: n20/D 1.410(lit.)
• Boiling Point: 114-116 ºC
• PKA: 15.31±0.20(Predicted)
• Flash Point: 40 ºC
• PSA: 20.23000
• Density: 0.815
• LogP: 1.16730
• Storage Temp.: Flammables area
• Solubility.: Soluble in acetone, benzene, ethanol and diethyl ether.
• Water Solubility.: 5.5 g/100 mL (30 ºC)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 88.088815002
• Heavy Atom Count: 6
• Complexity: 23.1

Purity/Quality:

99% ^*data from raw suppliers

3-Pentanol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-20-37-66-37/38
• Safety Statements: 46-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCC(CC)O
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. If swallowed the substance may cause vomiting and could result in aspiration pneumonitis. The substance may cause effects on the central nervous system. Exposure at high levels could cause lowering of consciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis.
• Uses: 3-Pentanol is widely used as a flavoring agent. It is biogenic oxygenated volatile organic compound (BOVOC) and is used as a reagent in the synthesis of pure bromopentanes for infrared standards. 3-Pentanol can be used as: A starting material for the preparation of liquid crystals, 1-ethylpropyl (R)-2-[4-(4′-alkoxybiphenylcarbonyloxy)-phenoxy]propionates by reacting with chiral (S)-lactic acid.Solvent/reductant in the catalytic deoxydehydration reaction of C4?C6 sugar alcohols into linear polyene using methyltrioxorhenium as a catalyst.A reactant for the synthesis of 3-(4-bromophenyloxy)pentane by reacting with 4-bromophenol via base-catalyzed Mitsunobu reaction.

Technology Process of 3-Pentanol

There total 115 articles about 3-Pentanol 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: 100.0%

pentan-3-one (96-22-0) → 2-pentanol (584-02-1)

Guidance literature:

With [(η5-C7H11)Ru(N,N’-bis(1,3,4,5-tetramethylimidazolin-2-ylidene)-1,2-ethanediamine)]BF; potassium hydroxide; In isopropyl alcohol; at 82 ℃; for 0.666667h;

DOI:10.1039/c5dt01080b

Reference yield: 99.0%

1-Penten-3-ol (616-25-1) → 2-pentanol (584-02-1)

Guidance literature:

With fac-[Mn(1,2-bis(di-isopropylphosphino)ethane)(CO)₃(CH₂CH₂CH₃)]; hydrogen; In diethyl ether; at 25 ℃; for 18h; under 37503.8 Torr;

DOI:10.1021/acscatal.9b03963

Reference yield: 28.5%

carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + propylene glycol (57-55-6,63625-56-9) + 1,4-Pentanediol (626-95-9) + 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + diethyl ether (60-29-7,927820-24-4) + methane (34557-54-5,27936-85-2) + ethanol (64-17-5) + (+/-)-2-pentanol (6032-29-7,13403-73-1) + 1.3-butanediol (18826-95-4,107-88-0) + 1,2-pentanediol (5343-92-0) + ethane (74-84-0) + propane (74-98-6) + Dimethyl ether (115-10-6,157621-61-9) + ethyl methyl ether (540-67-0) + 2-methyl-propan-1-ol (78-83-1) + 2-pentanol (584-02-1) + pentan-1-ol (71-41-0) + 1,3-pentanediol (3174-67-2) + acetic acid methyl ester (79-20-9) + isopropyl alcohol (67-63-0,8013-70-5) + iso-butanol (78-92-2,15892-23-6) + tert-butyl alcohol (75-65-0) + butan-1-ol (71-36-3) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; Cu/Co/Al; at 260 - 320 ℃; under 45004.5 - 75007.5 Torr; Conversion of starting material;

upstream raw materials:

propan-1-ol

3-chloropentane

Methyl formate

ethylmagnesium bromide

Downstream raw materials:

pentan-3-yl formate

adipic acid di(3-pentyl) ester

2-ethyl-butyronitrile

2-pentene

Refernces

• 1、 van Tamelen,E.E. et al.. "". . p. 5798 - 5799. Retrieved 1970.
• 2、 Kidambi, Srividhya,Dai, Jinhua,Li, Jin,Bruening, Merlin L.. "Selective Hydrogenation by Pd Nanoparticles Embedded in Polyelectrolyte Multilayers". . p. 2658 - 2659. Retrieved 2004.
• 3、 Kobylarski, Marie,Monsigny, Louis,Thuéry, Pierre,Berthet, Jean-Claude,Cantat, Thibault. "Uranyl(VI) Triflate as Catalyst for the Meerwein-Ponndorf-Verley Reaction". supporting information. p. 16140 - 16148. Retrieved 2021/11/01.
• 4、 Betchaku, Mii,Cao, Ji,Liu, Lujie,Nakagawa, Yoshinao,Tamura, Masazumi,Tomishige, Keiichi,Yabushita, Mizuho. "Hydrodeoxygenation of C4-C6 sugar alcohols to diols or mono-alcohols with the retention of the carbon chain over a silica-supported tungsten oxide-modified platinum catalyst". supporting information. p. 5665 - 5679. Retrieved 2021/08/16.