Pentanal

Base Information

• Chemical Name: Pentanal
• CAS No.: 110-62-3
• Molecular Formula: C5H10O
• Molecular Weight: 86.1338
• Hs Code.: 29121900
• European Community (EC) Number: 203-784-4
• ICSC Number: 1417
• NSC Number: 35404
• UN Number: 2058
• UNII: B975S3014W
• DSSTox Substance ID: DTXSID7021653
• Nikkaji Number: J5.096B
• Wikipedia: Pentanal
• Wikidata: Q420652
• Metabolomics Workbench ID: 3642
• ChEMBL ID: CHEMBL18602
• Mol file: 110-62-3.mol

Synonyms:pentanal;valeraldehyde;valeric acid aldehyde

Chemical Property of Pentanal

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 31.8mmHg at 25°C
• Melting Point: - 92 °C
• Refractive Index: 1.384
• Boiling Point: 103.7 °C at 760 mmHg
• Flash Point: 12.2 °C
• PSA: 17.07000
• Density: 0.794 g/cm³
• LogP: 1.37550
• Water Solubility.: 14 g/L (20℃)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 86.073164938
• Heavy Atom Count: 6
• Complexity: 32.9
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi; F
• Hazard Codes: F:Flammable;;
• Statements: R11:; R36/37/38:
• Safety Statements: S16:; S26:; S37/39:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCC=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.

Technology Process of Pentanal

There total 334 articles about Pentanal 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: 94.0%

pentan-1-ol (71-41-0) → 2-methyltetrahydrofuran (96-47-9) + 1-iodo-butane (542-69-8) + pentanal (110-62-3)

Guidance literature:

With N-iodo-succinimide; In chlorobenzene; for 2h; Irradiation;

DOI:10.1021/jo00166a046

Reference yield: 26.3%

butyl-[1,2,4]trioxolane (767-09-9) + butyraldehyde (123-72-8) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + formic acid (64-18-6) + pentanal (110-62-3) + butyric acid (107-92-6) + valeric acid (109-52-4)

Guidance literature:

at 90 ℃; for 6h; Product distribution;

Reference yield: 21.0%

butyl-[1,2,4]trioxolane (767-09-9) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + formic acid (64-18-6) + pentanal (110-62-3) + butyric acid (107-92-6) + valeric acid (109-52-4)

Guidance literature:

In acetic acid; at 90 ℃; for 6h; Product distribution; Thermodynamic data; Rate constant; other solvents, other temperature, ΔS (excit.), ΔG (excit.), ΔH (excit.);

upstream raw materials:

quinoline

hydrogen cyanide

n-butyl magnesium bromide

1,6-dimethyl-3-p-tolyl-3,4-dihydro-quinazolinium; iodide

Downstream raw materials:

5-nonanol

2-methylidenepentanal

4-pentylidene-5-pentylidenamino-2-phenyl-2,4-dihydro-pyrazol-3-one

(+/-)-4-methyl-2-propyl-hex-2t-enal

Refernces

• 1、 Mo, Min,Yi, Tao,Zheng, Cong-Ye,Yuan, Mao-Lin,Fu, Hai-Yan,Li, Rui-Xiang,Chen, Hua. "Highly regioselective and active rhodium/bisphosphite catalytic system for isomerization-hydroformylation of 2-Butene". . p. 238 - 242. Retrieved 2012.
• 2、 Armesto,Canle L.,Losada,Santaballa. "Nitrenium ions in N-chloro-α-amino acids decomposition?". . p. 1 - 8. Retrieved 1993.
• 3、 Tang, Songbai,Jiang, Yanxin,Yi, Jiwei,Duan, Xiaoxia,Fu, Haiyan,Li, Ruixiang,Yuan, Maolin,Chen, Hua,Yang, Chunji,Zheng, Xueli. "Highly regioselective homogeneous isomerization-hydroformylation of 2-butene with water- and air-stable phosphoramidite bidentate ligand". . . Retrieved 2021.
• 4、 O'Connor,Schmidt. "Catalytic partial oxidation of cyclohexane in a single-gauze reactor". . p. 245 - 256. Retrieved 2000.
• 5、 Burrows. "-". . p. 597. Retrieved 1967.
• 6、 Balogh-Hergovich, Eva,Kaizer, Jozsef,Speier, Gabor. "Copper mediated conversion of nitro compounds to aldehydes or ketones by dioxygen". . p. 573 - 574. Retrieved 1996.
• 7、 Beebe, T. R.,Hensley, V. L.,Ng, F. W.,Noe, R. A.,Scott, D. J.. "Light-Catalyzed and Silver Acetate Catalyzed Oxidation of Alcohols with N-Iodosuccinimide: Two Different Pathways". . p. 3015 - 3016. Retrieved 1985.
• 8、 Lan, Xiaocheng,Xue, Kaizhen,Wang, Tiefeng. "Combined synergetic and steric effects for highly selective hydrogenation of unsaturated aldehyde". . p. 49 - 60. Retrieved 2019.
• 9、 Haumann, Marco,Jakuttis, Michael,Werner, Sebastian,Wasserscheid, Peter. "Supported ionic liquid phase (SILP) catalyzed hydroformylation of 1-butene in a gradient-free loop reactor". . p. 321 - 327. Retrieved 2009.
• 10、 Wu, Hung-Yi,Lin, Jen-Kun. "Determination of aldehydic lipid peroxidation products with dabsylhydrazine by high-performance liquid chromatography". . p. 1603 - 1612. Retrieved 1995.