δ-Dodecalactone - ≥98% , CAS No.713-95-1

CAS: 713-95-1 Cat. No.: D107525 分子式: C₁₂H₂₂O₂ 分子量: 198.3 Beilstein Registry Number: 1282749 EC番号: 211-932-4

GRADE & PURITY ≥98%

Synonyms

n-Heptyl-delta-valerolactone | AI3-36030 | SB47814 | SCHEMBL114922 | 33DIC582TL | D70226 | InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 | .delta.-Dodecalactone | AI 3-36030 | Dodecanoic acid, 5-hydroxy-, .delta.-lactone | 5-Hydrox

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

n-Heptyl-delta-valerolactone | AI3-36030 | SB47814 | SCHEMBL114922 | 33DIC582TL | D70226 | InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 | .delta.-Dodecalactone | AI 3-36030 | Dodecanoic acid, 5-hydroxy-, .delta.-lactone | 5-Hydrox

仕様と純度

≥98%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 504752399
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752399
• カノニカル・スマイル: CCCCCCCC1CCCC(=O)O1
• IUPAC Name: 6-heptyloxan-2-one
• InChIKey: QRPLZGZHJABGRS-UHFFFAOYSA-N
• INCHI: 1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
• 異性体SMILES: CCCCCCCC1CCCC(=O)O1
• WGKドイツ: 2
• RTECS: UQ0850000
• 分子量: 198.3
• Beilstein: 1282749
• Reaxy-Rn: 1282749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1282749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta_valerolactone - Delta valerolactone - Oxane - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• External Descriptors: Lactones

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Not miscible or difficult to mix in water.
• 感度: Moisture And heat sensitive
• 屈折率: 1.46
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 165 °C
• 沸点（°C）: 130 °C/2 mmHg
• 融点（°C）: -12°C
• 分子量: 198.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 198.162 Da
• Monoisotopic Mass: 198.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 713-95-1, the molecular formula is C12H22O2, and the molecular weight is 198.3 g/mol. InChIKey QRPLZGZHJABGRS-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.