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Octyl Dimethyl PABA - ≥98%, high purity , CAS No.58817-05-3
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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
octyl 4-(dimethylamino)benzoate
INCHI
InChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3/h10-13H,4-9,14H2,1-3H3
InChIKey
YAGMLECKUBJRNO-UHFFFAOYSA-N
Smiles
CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
Isomeric SMILES
CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
PubChem CID
42851
Molecular Weight
277.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
277.400 g/mol
XLogP3
5.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
10
Exact Mass
277.204 Da
Monoisotopic Mass
277.204 Da
Topological Polar Surface Area
29.500 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
258.000
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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