2-Nonyl Acetate - ≥98% , CAS No.14936-66-4

CAS: 14936-66-4 Cat. No.: N158995 Molecular Weight: 186.3 Beilstein Registry Number: 2(3)262

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1301932 | 2-Nonyl acetate | Acetic Acid 1-Methyloctyl Ester | EINECS 239-010-7 | MFCD01321125 | D88435 | nonan-2-yl acetate | 2-nonanol, acetate | ACETICACID2-NONYLESTER | DTXSID40933626 | GSUGVJOUDSLEBL-UHFFFAOYSA- | InChI=1/C11H22O2/c1-4-5-6-7-8-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1301932 | 2-Nonyl acetate | Acetic Acid 1-Methyloctyl Ester | EINECS 239-010-7 | MFCD01321125 | D88435 | nonan-2-yl acetate | 2-nonanol, acetate | ACETICACID2-NONYLESTER | DTXSID40933626 | GSUGVJOUDSLEBL-UHFFFAOYSA- | InChI=1/C11H22O2/c1-4-5-6-7-8-

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCC(C)OC(=O)C
• IUPAC Name: nonan-2-yl acetate
• InChIKey: GSUGVJOUDSLEBL-UHFFFAOYSA-N
• INCHI: 1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3
• Isomeric SMILES: CCCCCCCC(C)OC(=O)C
• Molecular Weight: 186.3
• Beilstein: 2(3)262
• Reaxy-Rn: 1722876
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722876&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol 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 alcohol esters. These are ester derivatives of a fatty alcohol.
• 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

Chemical and Physical Properties

• Refractive Index: 1.42
• Flash Point(°C): 83 °C
• Boil Point(°C): 215 °C
• Molecular Weight: 186.290 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.162 Da
• Monoisotopic Mass: 186.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1