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Phenoxyethyl isobutyrate - 98%, high purity , CAS No.103-60-6
Basic Description
Synonyms
Phenoxyethyl isobutyrate | MFCD00027363 | phenoxyethylisobutyrat | Tox21_301056 | UNII-43ENB1627Z | BRN 2215248 | .beta.-Phenoxyethyl iso-butyrate | NSC227210 | NSC-227210 | EC 203-127-1 | DTXSID7042279 | FT-0613287 | EINECS 203-127-1 | 2-Phenoxyethyl iso
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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
Pubchem Sid
504753738
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504753738
IUPAC Name
2-phenoxyethyl 2-methylpropanoate
INCHI
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
MJTPMXWJHPOWGH-UHFFFAOYSA-N
Smiles
CC(C)C(=O)OCCOC1=CC=CC=C1
Isomeric SMILES
CC(C)C(=O)OCCOC1=CC=CC=C1
WGK Germany
1
RTECS
UA2470910
Molecular Weight
208.25
Beilstein
6(3)572
Reaxy-Rn
2215248
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215248&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.4920 to 1.4960
Flash Point(°F)
113 oC
Flash Point(°C)
113oC
Boil Point(°C)
127°C
Molecular Weight
208.250 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
208.11 Da
Monoisotopic Mass
208.11 Da
Topological Polar Surface Area
35.500 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
183.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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C2003037