Mono-2-ethyl-5-hydroxyhexyl phthalate , CAS No.40321-99-1

CAS: 40321-99-1 Cat. No.: M1355170 Molecular Weight: 294.34 EC Number: 110-098-8 PubChem CID: 170295

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
• InChIKey: RYPQSGURZSTFSX-UHFFFAOYSA-N
• INCHI: 1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
• Isomeric SMILES: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
• PubChem CID: 170295
• Molecular Weight: 294.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Fatty alcohols Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Fatty alcohol - Benzoyl - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molecular Weight: 294.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 294.147 Da
• Monoisotopic Mass: 294.147 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1