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cis-3-Hexenyl phenylacetate - ≥99%, high purity , CAS No.42436-07-7
Basic Description
Synonyms
cis-3-Hexenyl phenylacetate, >=98%, stabilized, FG | FEMA 3633 | UNII-8XZ0MZ4575 | (Z)-3-Hexenyl phenylacetate | 1571080-49-3 | 3-HEXENYL PHENYLACETATE [FHFI] | 3-Hexenyl phenylacetate, (3Z)- | Benzeneacetic acid, (3Z)-3-hexenyl ester | BRN 3266406 | 3-He
Specifications & Purity
≥99%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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.
Names and Identifiers
IUPAC Name
[(Z)-hex-3-enyl] 2-phenylacetate
INCHI
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-
InChIKey
FJKFIIYSBXHBCT-ARJAWSKDSA-N
Smiles
CCC=CCCOC(=O)CC1=CC=CC=C1
Isomeric SMILES
CC/C=C\CCOC(=O)CC1=CC=CC=C1
WGK Germany
2
RTECS
CY1630000
Molecular Weight
218.29
Reaxy-Rn
35315803
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35315803&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.502
Flash Point(°F)
110 °C
Flash Point(°C)
110°C
Boil Point(°C)
292-297°C
Molecular Weight
218.290 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
7
Exact Mass
218.131 Da
Monoisotopic Mass
218.131 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
215.000
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
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I1518154