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Monoheptyl phthalate , CAS No.24539-58-0

COA

Grade & Purity:

≥95%

Cas Number: 24539-58-0
Molecular Weight: 264.32
PubChem CID: 111740

In stock

Item Number

M333037

Grouped product items
SKU	Size	Availability	Price	Qty
M333037-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$89.90
M333037-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$285.90

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Basic Description

Synonyms	1,2-Benzenedicarboxylicacid,1-heptyl ester \| Phthalic acid mono-n-heptyl ester \| 2-(Heptyloxycarbonyl)benzoic acid \| DTXSID00947421 \| monoheptyl phthalate \| AI3-06033 \| Phthalic acid, monoheptyl ester \| EINECS 272-737-8 \| 2-heptoxycarbonylbenzoic acid \| 1
Specifications & Purity	≥95%
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.
Product Description	Monoheptyl Phthalate is a phthalate monoester and the metabolite of Dibutyl Phthalate (D429495), a phthalate metabolite with genotoxic effect.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2-heptoxycarbonylbenzoic acid
INCHI	InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
InChIKey	DMVQNBGDYPFJCC-UHFFFAOYSA-N
Smiles	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
Molecular Weight	264.32
Reaxy-Rn	2586436
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2586436&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
H2413374	Certificate of Analysis	Aug 01, 2024	M333037
H2413375	Certificate of Analysis	Aug 01, 2024	M333037

Chemical and Physical Properties

Solubility	DMSO (Sparingly), Methanol (Slightly)
Molecular Weight	264.320 g/mol
XLogP3	4.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	264.136 Da
Monoisotopic Mass	264.136 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	288.000
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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