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Vanillin isobutyrate - ≥98%, high purity , CAS No.20665-85-4
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature,Desiccated
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol esters
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol esters
Alternative Parents
Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenol ester - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
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
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
INCHI
InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKey
BGKAKRUFBSTALK-UHFFFAOYSA-N
Smiles
CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
Isomeric SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
WGK Germany
3
PubChem CID
539829
Molecular Weight
222.24
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.524
Flash Point(°F)
113 °C
Flash Point(°C)
113°C
Molecular Weight
222.240 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
222.089 Da
Monoisotopic Mass
222.089 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
249.000
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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