delta-Octanolactone - ≥98% , CAS No.698-76-0

CAS: 698-76-0 Cat. No.: O117516 分子式: C₈H₁₄O₂ 分子量: 142.2 EC番号: 211-820-5

GRADE & PURITY ≥98%

Synonyms

MFCD00144051 | Q27270106 | DTXCID3027164 | NCGC00256846-01 | xi-Tetrahydro-6-propyl-2H-pyran-2-one | 5-17-09-00068 (Beilstein Handbook Reference) | 5-Propyl-5-hydroxypentanoic acid lactone | Tox21_302699 | CHEBI:180286 | O0220 | BRN 0111515 | DELTA-OCTALA

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

MFCD00144051 | Q27270106 | DTXCID3027164 | NCGC00256846-01 | xi-Tetrahydro-6-propyl-2H-pyran-2-one | 5-17-09-00068 (Beilstein Handbook Reference) | 5-Propyl-5-hydroxypentanoic acid lactone | Tox21_302699 | CHEBI:180286 | O0220 | BRN 0111515 | DELTA-OCTALA

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488181737

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181737

カノニカル・スマイル

CCCC1CCCC(=O)O1

IUPAC Name

6-propyloxan-2-one

InChIKey

FYTRVXSHONWYNE-UHFFFAOYSA-N

INCHI

1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3

異性体SMILES

CCCC1CCCC(=O)O1

RTECS

UQ1355500

分子量

142.2

Reaxy-Rn

111515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111515&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

化学的性質と物理的性質

• 屈折率: 1.45
• 引火点（°F）: 257℉
• 引火点（°C）: 125°C
• 沸点（°C）: 238°C
• 融点（°C）: -14°C
• 分子量: 142.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 698-76-0, the molecular formula is C8H14O2, and the molecular weight is 142.2 g/mol. InChIKey FYTRVXSHONWYNE-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.