Amyl acetate - CP, ≥98% , CAS No.628-63-7

CAS: 628-63-7 Cat. No.: A103452 Formule: C₇H₁₄O₂ Poids moléculaire: 130.18 Beilstein Registry Number: 1744753 Numéro CE: 211-047-3

GRADE & PURITY CP, ≥98%

Synonyms

Acetic acid pentyl ester | HSDB 5126 | n-Amyl acetate, normal | BRN 1744753 | NCGC00259177-01 | Pentyl acetate | LMFA07010176 | Octan amylu [Polish] | Pent-acetate | 1-Pentanol acetate | A834045 | DTXSID1027263 | Pentyl acetate, 99% | Tox21_201628 | Amyl

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

Acetic acid pentyl ester | HSDB 5126 | n-Amyl acetate, normal | BRN 1744753 | NCGC00259177-01 | Pentyl acetate | LMFA07010176 | Octan amylu [Polish] | Pent-acetate | 1-Pentanol acetate | A834045 | DTXSID1027263 | Pentyl acetate, 99% | Tox21_201628 | Amyl

Spécifications et pureté

CP, ≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

CP

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488181634
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181634
• Sourires canoniques: CCCCCOC(=O)C
• IUPAC Name: pentyl acetate
• InChIKey: PGMYKACGEOXYJE-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
• Isomères SMILES: CCCCCOC(=O)C
• WGK Allemagne: 1
• RTECS: AJ1925000
• Numéro ONU: 1104
• Groupe d'emballage: III
• Poids moléculaire: 130.18
• Beilstein: 1744753
• Reaxy-Rn: 1744753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Wax monoesters

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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.4012
• Point d'éclair (°F): 98.6 °F
• Point d'éclair (°C): 39℃
• Point d'ébullition (°C): 148.4°C
• Point de fusion (°C): -70.8°C
• Poids moléculaire: 130.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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