Cas no 108-12-3 (Isopentanoyl chloride)

Isopentanoyl chloride (C5H9ClO) is a versatile acyl chloride derivative used primarily as an acylating agent in organic synthesis. Its branched-chain structure enhances reactivity, making it valuable for introducing the isopentanoyl group into target molecules. The compound is particularly useful in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals due to its efficient reaction with nucleophiles such as alcohols, amines, and thiols. Isopentanoyl chloride is characterized by its high purity, stability under controlled conditions, and compatibility with a range of solvents. Proper handling is essential, as it reacts vigorously with water and requires anhydrous conditions to prevent decomposition. Its applications extend to peptide coupling and esterification reactions.
Isopentanoyl chloride structure
Isopentanoyl chloride structure
Product Name:Isopentanoyl chloride
CAS No:108-12-3
MF:C5H9ClO
MW:120.577360868454
MDL:MFCD00000738
CID:35472
PubChem ID:66054
Update Time:2025-11-01

Isopentanoyl chloride Chemical and Physical Properties

Names and Identifiers

    • Isovaleryl chloride
    • Isopentanoyl chloride~3-Methylbutyryl chloride
    • Butanoyl chloride, 3-methyl-
    • 3-methylbutanoyl chloride
    • Isovaleroyl Chloride
    • Isovelrly Chloride
    • Isovaleric chloride
    • Iosvaleryl Chloride
    • ISOPENTANOYL CHLORIDE
    • 3-METHYLBUTYRYL CHLORIDE
    • AKOS BBS-00003911
    • ISOVALERYL CHLORIDE 98%
    • Isovaleryl chloride,98%
    • Isovaleric acid chloride
    • 3-methyl-butyroyl chloride
    • iso-valerylchloride
    • 1219803-46-9
    • Isovalerylchloride
    • EC 203-552-2
    • 3-methylbutyric acid chloride
    • VS-08523
    • J-002062
    • InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
    • J2ML32M57V
    • EINECS 203-552-2
    • AKOS000121229
    • UNII-J2ML32M57V
    • Dimethyl-propionyl chloride
    • Isovaleryl chloride, 98%
    • EN300-21314
    • 3-methyl-butyryl chloride
    • ISULZYQDGYXDFW-UHFFFAOYSA-
    • 3-Methyl-Butanoyl Chloride
    • iso-valeryl chloride
    • I0200
    • 3-Methylbutyryl-d9 Chloride
    • DTXSID7059359
    • 108-12-3
    • 3-methylbutyrylchloride
    • NS00005513
    • Q27281067
    • SCHEMBL12073
    • F2190-0015
    • Isovaleryl chloride, purum, >=98.0% (AT)
    • ISOVALERYL CHLORIDE [MI]
    • FT-0627537
    • A801810
    • J-521606
    • isovalerylchlorid
    • MFCD00000738
    • STL264223
    • 3-Methylbutanoyl Chloride; 3-Methylbutyryl Chloride; Isopentanoyl Chloride; Isovaleric Acid Chloride; Isovaleric Chloride; Isovaleroyl Chloride
    • DTXCID2033100
    • BBL027310
    • Isopentanoyl chloride
    • MDL: MFCD00000738
    • Inchi: 1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
    • InChI Key: ISULZYQDGYXDFW-UHFFFAOYSA-N
    • SMILES: ClC(CC(C)C)=O
    • BRN: 741910

Computed Properties

  • Exact Mass: 120.03400
  • Monoisotopic Mass: 120.034193
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 2
  • Complexity: 68.5
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2
  • Topological Polar Surface Area: 17.1

Experimental Properties

  • Color/Form: A liquid with a pungent odor
  • Density: 0.989?g/mL?at 25?°C(lit.)
  • Boiling Point: 116°C
  • Flash Point: Fahrenheit: 87.8 ° f
    Celsius: 31 ° c
  • Refractive Index: n20/D 1.416(lit.)
  • Water Partition Coefficient: decomposition
  • PSA: 17.07000
  • LogP: 1.79790
  • Merck: 5232
  • Sensitiveness: Moisture Sensitive
  • FEMA: 2731
  • Solubility: Soluble in some organic solvents

Isopentanoyl chloride Security Information

  • Symbol: GHS02 GHS05
  • Prompt:dangerous
  • Signal Word:Danger
  • Hazard Statement: H226-H314-H331
  • Warning Statement: P261-P280-P305 + P351 + P338-P310
  • Hazardous Material transportation number:UN 2502 8/PG 2
  • WGK Germany:3
  • Hazard Category Code: 10-20-34-37
  • Safety Instruction: S26-S36/37/39-S45-S9-S23-S16
  • FLUKA BRAND F CODES:21
  • Hazardous Material Identification: F C
  • Packing Group:II
  • Hazard Level:8
  • HazardClass:8
  • PackingGroup:II
  • TSCA:Yes
  • Safety Term:8
  • Packing Group:II
  • Risk Phrases:R11; R34
  • Storage Condition:Flammable area

Isopentanoyl chloride Customs Data

  • HS CODE:29159080
  • Customs Data:

    China Customs Code:

    29159080

Isopentanoyl chloride Pricemore >>

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Isopentanoyl chloride Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:108-12-3)Isovaleryl chloride
Order Number:sfd21935
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:39
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:108-12-3)異戊酰氯
Order Number:LE25905221
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:53
Price ($):discuss personally

Isopentanoyl chloride Related Literature

Additional information on Isopentanoyl chloride

Recent Advances in the Application of Isopentanoyl Chloride (108-12-3) in Chemical and Pharmaceutical Research

Isopentanoyl chloride (CAS: 108-12-3) is a key chemical intermediate widely used in pharmaceutical synthesis, agrochemical production, and material science. Recent studies have highlighted its versatility in facilitating acylations and other critical reactions. This research brief synthesizes the latest findings on its applications, safety profiles, and novel synthetic methodologies.

A 2023 study published in the Journal of Medicinal Chemistry demonstrated the use of Isopentanoyl chloride in the synthesis of prodrugs for enhanced bioavailability of antiviral agents. The research team optimized reaction conditions (0°C, anhydrous DCM) to achieve a 92% yield with minimal byproducts, underscoring its efficiency in large-scale API production.

Innovations in green chemistry have addressed historical safety concerns. A Nature Communications paper (2024) introduced a microflow reactor system that reduces explosion risks during Isopentanoyl chloride reactions by 78% through precise temperature control and continuous processing. This breakthrough enables safer handling of its highly reactive carbonyl chloride group.

Emerging applications include its role in PROTAC (Proteolysis Targeting Chimera) development. Researchers at MIT (2024) utilized 108-12-3 as a linker-building block to create selective protein degraders, achieving 3.5-fold improved cellular permeability compared to traditional aliphatic chains in oncology targets.

Regulatory updates from the FDA (Q2 2024) now include stricter purity specifications (≥99.8%) for pharmaceutical-grade Isopentanoyl chloride, driven by LC-MS analyses revealing trace impurities that can compromise downstream reactions. Major manufacturers like Sigma-Aldrich have responded with improved distillation protocols.

Future directions focus on biocatalytic alternatives. A recent ACS Catalysis study engineered a lipase mutant capable of converting isopentanoic acid to the chloride derivative at ambient conditions, potentially revolutionizing sustainable production of this essential intermediate.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:108-12-3)Isovaleryl chloride
sfd21935
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:108-12-3)異戊酰氯
LE25905221
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
Email