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

CAS: 698-76-0 Cat. No.: O117516 Formule: C₈H₁₄O₂ Poids moléculaire: 142.2 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181737

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

CCCC1CCCC(=O)O1

RTECS

UQ1355500

Poids moléculaire

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
    • Classe Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.45
• Point d'éclair (°F): 257℉
• Point d'éclair (°C): 125°C
• Point d'ébullition (°C): 238°C
• Point de fusion (°C): -14°C
• Poids moléculaire: 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

Foire aux questions

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.