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4-tert-Butoxybenzaldehyde - 98%, high purity , CAS No.57699-45-3
Basic Description
Synonyms
4-tert-Butyloxy Benzaldehyde | DTXSID10206399 | EINECS 260-909-5 | MFCD00040800 | AKOS005207162 | 4-(tert-Butyloxy)benzaldehyde | P-tert-Buthoxybenzaldehyde | 4-tert-Butoxybenzaldehyde | 4-(Tert-Butoxy)Benzaldehyde | 1-tert-Butoxy-4-formylbenzene | SY0500
Specifications & Purity
≥98%
Storage Temp
Argon charged
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 Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Benzoyl - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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
488186793
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488186793
IUPAC Name
4-[(2-methylpropan-2-yl)oxy]benzaldehyde
INCHI
InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
InChIKey
VWSFZYXXQDKXKQ-UHFFFAOYSA-N
Smiles
CC(C)(C)OC1=CC=C(C=C1)C=O
Isomeric SMILES
CC(C)(C)OC1=CC=C(C=C1)C=O
WGK Germany
3
PubChem CID
93774
Molecular Weight
178.23
Beilstein
5499460
Reaxy-Rn
5499455
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water
Sensitivity
Air Sensitive
Refractive Index
1.53
Flash Point(°F)
219.2 ℉
Flash Point(°C)
104°C(lit.)
Boil Point(°C)
93 °C/2.3 mmHg
Molecular Weight
178.230 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
178.099 Da
Monoisotopic Mass
178.099 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
161.000
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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K2228727