Monoethyl phthalate - ≥97% , CAS No.2306-33-4

CAS: 2306-33-4 Cat. No.: M493649 Fórmula: C₁₀H₁₀O₄ Peso molecular: 194.18 Número CE: 976-786-2

GRADE & PURITY ≥97%

Synonyms

CHEBI:70973 | mEtP | ETHYL PHTHALATE MONO | FT-0672476 | J-509306 | Bromuro de distigmina | Propane-1,3-dimethanesulfonate | starbld0016608 | Phthalic acid, monoethyl ester | Pipecolinic Acid Ethyl Ester | 1,2-BENZENEDICARBOXYLIC ACDI,1-ETHYL ESTER | 1,2-

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Monoethyl Phthalate (MEP) is a metabolite of plasticizer diethyl phthalate (DEP). Monoethyl Phthalate is a one of the most abundant phthalate metabolites present in human urine. It is also present in other body fluids including breast milk, serum, semen, saliva and amniotic. Monoethyl Phthalate (MEP), together with mono-benzyl phthalate and mono-isobutyl phthalate has been associated with obesity in children, anomalities in pubertal development in girls, and increased risk of endometriosis in women. MEP and MiBP (mono-isobutyl phthalate) representing low molecular weight phthalates, and MECPP (Mono-(2-ethyl-5-carboxypentyl) phthalate) and MCiOP (Mono-(carboxyisooctyl) phthalate) representing high molecular weight phthalates have been used as indicators of phthalate exposure.

Specifications

Sinónimos

CHEBI:70973 | mEtP | ETHYL PHTHALATE MONO | FT-0672476 | J-509306 | Bromuro de distigmina | Propane-1,3-dimethanesulfonate | starbld0016608 | Phthalic acid, monoethyl ester | Pipecolinic Acid Ethyl Ester | 1,2-BENZENEDICARBOXYLIC ACDI,1-ETHYL ESTER | 1,2-

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

508816710

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816710

Sorrisos canónicos

CCOC(=O)C1=CC=CC=C1C(=O)O

IUPAC Name

2-ethoxycarbonylbenzoic acid

InChIKey

YWWHKOHZGJFMIE-UHFFFAOYSA-N

INCHI

1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

SMILES isoméricas

CCOC(=O)C1=CC=CC=C1C(=O)O

Peso molecular

194.18

Reaxy-Rn

1956404

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1956404&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: dicarboxylic acid monoester - ethyl ester - phthalate ester

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.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 194.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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