Allyl heptanoate - ≥98% , CAS No.142-19-8

CAS: 142-19-8 Cat. No.: A109764 Formule: C₁₀H₁₈O₂ Poids moléculaire: 170.25 Numéro CE: 205-527-1

GRADE & PURITY ≥98%

Synonyms

NSC 20969 | Allyl heptanoate (natural) | MFCD00038341 | Allylester kyseliny enanthove | HEPTANOIC ACID, ALLYL ESTER | AU4CYG9V68 | DTXSID3044754 | SCHEMBL20820 | FEMA No. 2031 | Heptanoic Acid Allyl Ester | Heptanoic acid, 2-propen-1-yl ester | WLN: 6VO2U

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

NSC 20969 | Allyl heptanoate (natural) | MFCD00038341 | Allylester kyseliny enanthove | HEPTANOIC ACID, ALLYL ESTER | AU4CYG9V68 | DTXSID3044754 | SCHEMBL20820 | FEMA No. 2031 | Heptanoic Acid Allyl Ester | Heptanoic acid, 2-propen-1-yl ester | WLN: 6VO2U

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180897

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180897

Sourires canoniques

CCCCCCC(=O)OCC=C

IUPAC Name

prop-2-enyl heptanoate

InChIKey

SJWKGDGUQTWDRV-UHFFFAOYSA-N

INCHI

1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

Isomères SMILES

CCCCCCC(=O)OCC=C

WGK Allemagne

3

RTECS

MJ1750000

Numéro ONU

2810

Poids moléculaire

170.25

Reaxy-Rn

8544440

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8544440&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Not available

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

Cibles associées (non humaines)

Acyrthosiphon pisum (40 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Indice de réfraction: 1.428
• Point d'éclair (°C): 82°C
• Point d'ébullition (°C): 210°C
• Point de fusion (°C): -66°C
• Poids moléculaire: 170.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1