Heptanoyl chloride

Base Information

• Chemical Name: Heptanoyl chloride
• CAS No.: 2528-61-2
• Molecular Formula: C7H13ClO
• Molecular Weight: 148.633
• Hs Code.: 29159000
• European Community (EC) Number: 219-775-3
• UNII: Z2P33BJ4B5
• DSSTox Substance ID: DTXSID8062496
• Nikkaji Number: J95.639B
• Wikipedia: Heptanoyl_chloride
• Wikidata: Q48996231
• Mol file: 2528-61-2.mol

Synonyms:HEPTANOYL CHLORIDE;2528-61-2;Enanthyl chloride;n-Heptanoyl chloride;heptanoylchloride;Enanthic chloride;Oenanthic chloride;heptanoic acid chloride;Enanthoyl chloride;MFCD00000763;Z2P33BJ4B5;EINECS 219-775-3;EC 219-775-3;enanthylchloride;C6H13COCl;Heptanoyl chloride, 99%;UNII-Z2P33BJ4B5;SCHEMBL825395;DTXSID8062496;CAA52861;AKOS000121249;FT-0626927;H0040;EN300-19602;A817758;W-107250

Chemical Property of Heptanoyl chloride

Chemical Property:

• Appearance/Colour: Clear colorless to light yellow liquid
• Vapor Pressure: 1.21mmHg at 25°C
• Melting Point: -84 °C
• Refractive Index: n20/D 1.43(lit.)
• Boiling Point: 174.4 °C at 760 mmHg
• Flash Point: 67.7 °C
• PSA: 17.07000
• Density: 0.974 g/cm³
• LogP: 2.72220
• Storage Temp.: -20°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: REACTS
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 148.0654927
• Heavy Atom Count: 9
• Complexity: 81

Purity/Quality:

98% ^*data from raw suppliers

Heptanoyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+, C
• Hazard Codes: T+,C
• Statements: 26-34-37
• Safety Statements: 26-36/37/39-38-45-25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Acid Halides
• Canonical SMILES: CCCCCCC(=O)Cl
• Uses: Heptanoyl Chloride is used in the synthesis of novel class of 2-Aminopyrimidines as CDK1 and CDK2 inhibitors. Heptanoyl chloride was used in synthesis of 5α-dihydrotestosterone heptanoate and γ-ketoaldehyde. It was used in the preparation of ester-linked bilayer films.

Technology Process of Heptanoyl chloride

There total 6 articles about Heptanoyl chloride 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: 90.0%

1,2-octandiol (1117-86-8) → Heptanoic acid chloride (2528-61-2)

Guidance literature:

With tert-butylhypochlorite; lead acetate; dibenzoyl peroxide; In toluene; at 20 ℃; for 0.25h;

DOI:10.1080/00397910600978267

Reference yield: 80.0%

oenanthic acid (111-14-8) → Heptanoic acid chloride (2528-61-2)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 3h; Heating;

DOI:10.1007/BF00959201

Reference yield:

heptanal (111-71-7) + tert-butyl N-chlorocarbamate (769069-45-6) → tert-butyl carbazate (4248-19-5) + Heptanoic acid chloride (2528-61-2)

Guidance literature:

With benzoic acid; at 30 ℃; for 3h; Inert atmosphere; Irradiation;

DOI:10.1016/j.chempr.2020.12.004

upstream raw materials:

oenanthic acid

tert.-Butyldimethylsilylheptanol

1,2-octandiol

N,N-dimethyl-formamide

Downstream raw materials:

1-chloro-2-octanone

2-thienyl hexyl ketone

heptanoic acid phenylmethyl ester

N-(4-hydroxyphenyl)heptanamide

Refernces

• 1、 Trost,Pinkerton. "A new strategy for cyclopentenone synthesis.". . p. 1601 - 1603. Retrieved 2000.
• 2、 Gao, Min,Lee, Sun Hyeok,Park, Sang Hyuk,Ciaramicoli, Larissa Miasiro,Kwon, Haw-Young,Cho, Heewon,Jeong, Joseph,Chang, Young-Tae. "Neutrophil-Selective Fluorescent Probe Development through Metabolism-Oriented Live-Cell Distinction". supporting information. p. 23743 - 23749. Retrieved 2021/10/14.
• 3、 Hussain, Mumtaz,Arshad, Nasima,Ujan, Rabail,Saeed, Aamer,Channar, Pervaiz Ali,Perveen, Fouzia,Larik, Fayaz Ali,Farooqi, Shahid I.,Hussain, Zahid,H?kelek, Tuncer,Kaur, Manpreet,Jasinski, Jerry P.. "Synthesis, structure elucidation and surface analysis of a new single crystal N-((2-(benzo [4,5]imidazo [1,2-c]quinazolin-6-yl)phenyl)carbamothioyl)heptanamide: Theoretical and experimental DNA binding studies". . . Retrieved 2019/12/26.