Propyl acetate - AR, ≥99% , CAS No.109-60-4

CAS: 109-60-4 Cat. No.: P103883 Molecular Weight: 102.13 Beilstein Registry Number: 1740764 EC Number: 203-686-1

GRADE & PURITY AR, ≥99%

Synonyms

HSDB 161 | Propylester kyseliny octove | Acetic acid, n-propyl ester | Acetic acid n-propyl ester | CHEBI:40116 | PROPYL ACETATE [INCI] | UN1276 | N-PROPYL ACETATE | Q415750 | ACETIC ACID, N-PROPYL ETHER | 4-02-00-00138 (Beilstein Handbook Reference) | PR

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Specifications

Synonyms

HSDB 161 | Propylester kyseliny octove | Acetic acid, n-propyl ester | Acetic acid n-propyl ester | CHEBI:40116 | PROPYL ACETATE [INCI] | UN1276 | N-PROPYL ACETATE | Q415750 | ACETIC ACID, N-PROPYL ETHER | 4-02-00-00138 (Beilstein Handbook Reference) | PR

Specifications & Purity

AR, ≥99%

Storage

Room temperature, Desiccated, Cool

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

AR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180644
• Canonical Smiles: CCCOC(=O)C
• IUPAC Name: propyl acetate
• InChIKey: YKYONYBAUNKHLG-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
• Isomeric SMILES: CCCOC(=O)C
• WGK Germany: 1
• RTECS: AJ3675000
• UN Number: 1276
• Packing Group: II
• Molecular Weight: 102.13
• Beilstein: 1740764
• Reaxy-Rn: 1740764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740764&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: acetate ester

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: Miscible with alcohols, ketones, aldehydes, ethers, glycols and glycol ethers. Slightly soluble in water.
• Refractive Index: 1.384
• Flash Point(°F): 53.2 °F
• Flash Point(°C): 11.8 °C
• Boil Point(°C): 102°C
• Melt Point(°C): -95°C
• Molecular Weight: 102.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 59.100
• 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

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