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Monononyl Phthalate - ≥98%, high purity , CAS No.24539-59-1
Basic Description
Synonyms
monononyl phthalate | 1,2-Benzenedicarboxylic acid, monononyl ester | DTXSID20179282 | 2-[(NONYLOXY)CARBONYL]BENZOIC ACID | EINECS 246-303-3 | SCHEMBL303993 | 2-nonoxycarbonylbenzoic acid | LNKHFECVVLVFFE-UHFFFAOYSA-N | Nonyl hydrogen phthalate | AKOS0302
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
Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - 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
2-nonoxycarbonylbenzoic acid
INCHI
InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)
InChIKey
LNKHFECVVLVFFE-UHFFFAOYSA-N
Smiles
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
Molecular Weight
292.37
Reaxy-Rn
3342209
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3342209&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Chloroform (Slightly), DMSO (Slightly),Methanol (Slightly)
Melt Point(°C)
43 - 45°C
Molecular Weight
292.400 g/mol
XLogP3
5.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
11
Exact Mass
292.167 Da
Monoisotopic Mass
292.167 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
314.000
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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E2427125