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

CAS: 698-76-0 Cat. No.: O117516 분자식: C₈H₁₄O₂ 분자량: 142.2 EC 번호: 211-820-5

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488181737

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCCC1CCCC(=O)O1

RTECS

UQ1355500

분자량

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
    • 분류 Lactones
      • Subclass Delta valerolactones

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

화학 및 물리적 특성

• 굴절률: 1.45
• 발화점(°F): 257℉
• 발화점(°C): 125°C
• 끓는점(°C): 238°C
• 녹는점(°C): -14°C
• 분자량: 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

자주 묻는 질문

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.