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trans,trans-2,4-Hexadienyl acetate - 97%, high purity
Basic Description
Synonyms
EINECS 203-570-0 | J-500788 | trans,trans-2,4-Hexadienyl acetate, 97% | FEMA no. 4132 | LMFA07010180 | AI3-24283 | A809197 | (2E,4E)-2,4-Hexadienyl acetate | AI3-08916 | DTXSID701283446 | (2E,4E)-2,4-hexadien-1-ol 1-acetate | AI3-32962 | ACETIC ACID, 2,4-
Specifications & Purity
≥97%
Shipped In
Normal
Product Description
Product Application:
trans,trans-2,4-Hexadienyl acetate is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Taxonomic Classification
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
Wax monoesters
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.
Names and Identifiers
Pubchem Sid
488195435
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488195435
IUPAC Name
[(2E,4E)-hexa-2,4-dienyl] acetate
INCHI
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
InChIKey
PXVKYPFROMBALG-VNKDHWASSA-N
Smiles
CC=CC=CCOC(=O)C
Isomeric SMILES
C/C=C/C=C/COC(=O)C
WGK Germany
3
RTECS
AI0350000
Molecular Weight
140.18
Reaxy-Rn
1752601
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752601&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water.
Refractive Index
n20/D 1.474 (lit.)
Flash Point(°F)
71℃
Flash Point(°C)
159°F
Boil Point(°C)
192-193 °C (lit.)
Molecular Weight
140.180 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
140.084 Da
Monoisotopic Mass
140.084 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
145.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
2
Covalently-Bonded Unit Count
1
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I2222262