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

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

등급 & 순도 ≥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

개요

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

사양

동의어

(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] |

사양 및 순도

≥85%, cis- and trans- mixture

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥85%

이름과 식별자

Pubchem Sid

504759641

Pubchem Sid Url

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

정식 스마일

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+

이성체 SMILES

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

WGK 독일

3

RTECS

SB3850000

PubChem CID

637920

분자량

84.12

Beilstein

1633505

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 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
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in Water
• 굴절률: 1.4355
• 발화점(°F): 69°F
• 발화점(°C): 21℃
• 끓는점(°C): 119-121℃
• 분자량: 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

자주 묻는 질문

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.