Ispropyl acetate(IPAC) - Standard for GC, ≥99.5%(GC) , CAS No.108-21-4

CAS: 108-21-4 Cat. No.: I103453 Molecular Weight: 102.13 Beilstein Registry Number: 1740761 EC Number: 203-561-1

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

Synonyms

EINECS 203-561-1 | NSC 9295 | T-IsoPropyl Acetate | Tri IsoPropyl Acetate | A801824 | Isopropile(acetato di) | Isopropylester kyseliny octove | ISOPROPYL ACETATE (1,1,1,3,3,3-D6) | IPAc | Isopropylacetaat | Tox21_303287 | NCGC00091731-01 | ISOPROPYL ACETA

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Specifications

Synonyms

EINECS 203-561-1 | NSC 9295 | T-IsoPropyl Acetate | Tri IsoPropyl Acetate | A801824 | Isopropile(acetato di) | Isopropylester kyseliny octove | ISOPROPYL ACETATE (1, 1, 1, 3, 3, 3-D6) | IPAc | Isopropylacetaat | Tox21_303287 | NCGC00091731-01 | ISOPROPYL ACETA

Specifications & Purity

Standard for GC, ≥99.5%(GC)

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

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C
• IUPAC Name: propan-2-yl acetate
• InChIKey: JMMWKPVZQRWMSS-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
• Isomeric SMILES: CC(C)OC(=O)C
• WGK Germany: 1
• RTECS: AI4930000
• UN Number: 1220
• Packing Group: II
• Molecular Weight: 102.13
• Beilstein: 1740761
• Reaxy-Rn: 1740761
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740761&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: 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with most organic solvents such as alcohols, ethers, and esters.
• Refractive Index: 1.376-1.378
• Flash Point(°F): 41.0 °F
• Flash Point(°C): 5℃
• Boil Point(°C): 89°C
• Melt Point(°C): -73.4°C
• Molecular Weight: 102.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 66.500
• 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

References

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