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BIS-(3,5,5-TRIMETHYLHEXYL) PHTHALATE , CAS No.14103-61-8
Discover BIS-(3,5,5-TRIMETHYLHEXYL) PHTHALATE by Aladdin Scientific in for only $410.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
Bis(3,5,5-trimethylhexyl) phthalate | 14103-61-8 | bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate | alpha-Dinonyl phthalate | 1,2-Benzenedicarboxylicacid, 1,2-bis(3,5,5-trimethylhexyl) ester | 19ND350H65 | 1,2-Benzenedicarboxylic acid, bis(3,5,5-trimethylhexyl)
Storage Temp
Room temperature
Shipped In
Normal
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
Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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
bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
INCHI
InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
InChIKey
GDJOUZYAIHWDCA-UHFFFAOYSA-N
Smiles
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
Isomeric SMILES
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
Molecular Weight
418.622
Reaxy-Rn
2479003
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2479003&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
418.600 g/mol
XLogP3
9.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
14
Exact Mass
418.308 Da
Monoisotopic Mass
418.308 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
478.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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1 Citations