3-Pentanone - Standard for GC, ≥99.5%(GC) , CAS No.96-22-0

CAS: 96-22-0 Cat. No.: P103791 Formula: C₅H₁₀O Molecular Weight: 86.13 Beilstein Registry Number: 635749 EC Number: 202-490-3

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

1-pentan-3-one | 3-Pentanone 100 microg/mL in Acetonitrile | 3-Pentanone, ReagentPlus(R), >=99.0% (GC) | Diethyl ketone | di-ethyl ketone | 3-PENTANONE | DIETHYL KETONE [MI] | 3-PENTANONE [HSDB] | FT-0616299 | HSDB 5301 | BBL027755 | LMFA12000001 | NCGC00

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyms

1-pentan-3-one | 3-Pentanone 100 microg/mL in Acetonitrile | 3-Pentanone, ReagentPlus(R), >=99.0% (GC) | Diethyl ketone | di-ethyl ketone | 3-PENTANONE | DIETHYL KETONE [MI] | 3-PENTANONE [HSDB] | FT-0616299 | HSDB 5301 | BBL027755 | LMFA12000001 | NCGC00

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Pubchem Sid: 508808840
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508808840
• Canonical Smiles: CCC(=O)CC
• IUPAC Name: pentan-3-one
• InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
• Isomeric SMILES: CCC(=O)CC
• WGK Germany: 1
• RTECS: SA8050000
• UN Number: 1156
• Packing Group: II
• Molecular Weight: 86.13
• Beilstein: 635749
• Reaxy-Rn: 635749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: a ketone

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.392
• Flash Point(°F): 44.6℉
• Flash Point(°C): 7℃
• Boil Point(°C): 101.5°C
• Melt Point(°C): -42°C
• Molecular Weight: 86.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 41.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.5% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

What does Standard for GC mean?

Standard for GC indicates that the chemical has been purified and tested specifically for use in gas chromatography. Key specifications typically include controlled UV absorbance at common detection wavelengths, low non-volatile residue, controlled moisture content, and verified lot-to-lot consistency. Standard for GC is used for mobile phases, sample preparation and analytical standards in this workflow.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 96-22-0, the molecular formula is C5H10O, and the molecular weight is 86.13 g/mol. InChIKey FDPIMTJIUBPUKL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.