3-Penten-2-one - ≥85%, cis- and trans- mixture , CAS No.625-33-2

CAS: 625-33-2 Cat. No.: P139100 Formula: CH₃CH=CHCOCH₃ Molecular Weight: 84.12 Beilstein Registry Number: 1633505 EC Number: 210-888-3 PubChem CID: 637920

GRADE & PURITY ≥85%, cis- and trans- mixture

Synonyms

(3E)-3-Penten-2-one # | (E)-CH3CH=CHC(=O)CH3 | 3-01-00-02985 (Beilstein Handbook Reference) | NSC-61468 | (E)-3-Penten-2-one | AKOS015950855 | ethylideneacetone | (3E)-pent-3-en-2-one | 3-pentene-2-one | Methyl 1-propenyl ketone | 3-PENTEN-2-ONE [FHFI] |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

3-Penten-2-one is volatile compound present in berry fruit of two Aronia melanocarpa genotypes. Urinary 3-penten-2-one is a useful biomarker for increased accumulation of acetaldehyde during abnormal metabolic stress

Specifications

Synonyms

(3E)-3-Penten-2-one # | (E)-CH3CH=CHC(=O)CH3 | 3-01-00-02985 (Beilstein Handbook Reference) | NSC-61468 | (E)-3-Penten-2-one | AKOS015950855 | ethylideneacetone | (3E)-pent-3-en-2-one | 3-pentene-2-one | Methyl 1-propenyl ketone | 3-PENTEN-2-ONE [FHFI] |

Specifications & Purity

≥85%, cis- and trans- mixture

Biochemical and Physiological Mechanisms

3-Penten-2-one inhibits nitric oxide production and inducible nitric oxide synthase expression via heme oxygenase-1 expression in lipopolysaccharide-activated RAW264.7 macrophages

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥85%

Names and Identifiers

Pubchem Sid

504759641

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759641

Canonical Smiles

CC=CC(=O)C

IUPAC Name

(E)-pent-3-en-2-one

InChIKey

LABTWGUMFABVFG-ONEGZZNKSA-N

INCHI

1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+

Isomeric SMILES

C/C=C/C(=O)C

WGK Germany

3

RTECS

SB3850000

PubChem CID

637920

Molecular Weight

84.12

Beilstein

1633505

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• External Descriptors: Oxygenated hydrocarbons

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in Water
• Refractive Index: 1.4355
• Flash Point(°F): 69°F
• Flash Point(°C): 21℃
• Boil Point(°C): 119-121℃
• Molecular Weight: 84.120 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 72.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥85% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 625-33-2, the molecular formula is C5H8O, and the molecular weight is 84.12 g/mol. InChIKey LABTWGUMFABVFG-ONEGZZNKSA-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.