trans-2-Hexen-1-yl Propionate - ≥95%(GC) , CAS No.53398-80-4

CAS: 53398-80-4 Cat. No.: T161809 Molecular Weight: 156.23 EC Number: 258-513-2 PubChem CID: 5352463

GRADE & PURITY ≥95%(GC)

Synonyms

EINECS 258-513-2 | trans-2-Hexenyl propanoate | CHEBI:87682 | AI3-35969 | trans-2-Hexenyl n-propionate | (E)-2-Hexen-1-ol, propanoate | 2-Hexenyl propionate, (2E)- | 2-HEXEN-1-OL, PROPANOATE, (E)- | NitroMist | SCHEMBL855561 | FEMA NO. 3932 | MFCD00036545

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 258-513-2 | trans-2-Hexenyl propanoate | CHEBI:87682 | AI3-35969 | trans-2-Hexenyl n-propionate | (E)-2-Hexen-1-ol, propanoate | 2-Hexenyl propionate, (2E)- | 2-HEXEN-1-OL, PROPANOATE, (E)- | NitroMist | SCHEMBL855561 | FEMA NO. 3932 | MFCD00036545

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488195382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195382
• Canonical Smiles: CCCC=CCOC(=O)CC
• IUPAC Name: [(E)-hex-2-enyl] propanoate
• InChIKey: LPWKTEHEFDVAQS-VOTSOKGWSA-N
• INCHI: 1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
• Isomeric SMILES: CCC/C=C/COC(=O)CC
• RTECS: MP8645000
• PubChem CID: 5352463
• Molecular Weight: 156.23
• Reaxy-Rn: 4243006

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: propanoate 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

Chemical and Physical Properties

• Refractive Index: 1.43
• Flash Point(°F): 72°C(lit.)
• Flash Point(°C): 72°C(lit.)
• Boil Point(°C): 90°C/15mmHg(lit.)
• Molecular Weight: 156.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1