Amyl acetate - Standard for GC, ≥99.5%(GC) , CAS No.628-63-7

CAS: 628-63-7 Cat. No.: A103450 Formula: C₇H₁₄O₂ Molecular Weight: 130.18 Beilstein Registry Number: 1744753 EC Number: 211-047-3

GRADE & PURITY Standard for GC, ≥99.5%(GC)

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

Overview

Pentyl acetate is banana essence that is used as a test odorant in studies of olfactory function and of the psychosocial effects of odor.
Usually used as a test odorant.

Specifications

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

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

508811922

Canonical Smiles

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

Isomeric SMILES

CCCCCOC(=O)C

WGK Germany

1

RTECS

AJ1925000

UN Number

1104

Packing Group

III

Molecular Weight

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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (10 g/L at 20 °C).
• Refractive Index: 1.4012
• Flash Point(°F): 98.6 °F
• Flash Point(°C): 39℃
• Boil Point(°C): 148.4°C
• Melt Point(°C): -70.8°C
• Molecular Weight: 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