Phtalates de monohexyle - ≥98% , CAS No.24539-57-9

CAS: 24539-57-9 Cat. No.: M134375 Formule: C₁₄H₁₈O₄ Poids moléculaire: 250.29 Beilstein Registry Number: 9(3)4107 Numéro CE: 246-302-8

GRADE & PURITY ≥98%

Synonyms

Hexyl hydrogen phthalate | Monohexyl Phthalate | mono-hexyl phthalate | P1313 | AI3-06032 | Mono-n-hexyl phthalate | D92105 | Phthalic Acid Monohexyl Ester | SCHEMBL302874 | AKOS037646016 | 2-(Hexyloxycarbonyl)benzoic acid | 2-hexoxycarbonylbenzoic acid |

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Specifications

Synonymes

Hexyl hydrogen phthalate | Monohexyl Phthalate | mono-hexyl phthalate | P1313 | AI3-06032 | Mono-n-hexyl phthalate | D92105 | Phthalic Acid Monohexyl Ester | SCHEMBL302874 | AKOS037646016 | 2-(Hexyloxycarbonyl)benzoic acid | 2-hexoxycarbonylbenzoic acid |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504756030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756030
• Sourires canoniques: CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-hexoxycarbonylbenzoic acid
• InChIKey: XOSNGXNHDRYFEF-UHFFFAOYSA-N
• INCHI: 1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
• Isomères SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
• Poids moléculaire: 250.29
• Beilstein: 9(3)4107
• Reaxy-Rn: 3301470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3301470&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
• 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Sensibilité: Heat Sensitive
• Point d'éclair (°C): 142 °C
• Point de fusion (°C): 12 °C
• Poids moléculaire: 250.290 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 250.121 Da
• Monoisotopic Mass: 250.121 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• 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

Références

1. Luxiu Li, Ya Cui, Lingling Ren, Chunyang Li, Yehao Liu, Zhongxiu Jin.  (2021)  Magnetic dummy molecularly imprinted polymer nanoparticles as sorbent for dispersive solid-phase microextraction of phthalate monoesters in human urine samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2021.106266]

2. Ning Wang, Nan Zhang, Mei-Ling Sun, Yan Sun, Qing-Yu Dong, Yu Wang, Zeng-Tian Gu, Hai-Tao Ding, Qi-Long Qin, Yong Jiang, Xiu-Lan Chen, Yu-Zhong Zhang, Chao Gao, Chun-Yang Li.  (2024)  Molecular insights into the catalytic mechanism of a phthalate ester hydrolase.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:39013318] [10.1016/j.jhazmat.2024.135191]

3. Jiarong Qiu, Yueqi Zhang, Yaning Shi, Junwei Jiang, Shenglu Wu, Longxiang Li, Yuting Shao, Zhihong Xin.  (2020)  Identification and characterization of a novel phthalate-degrading hydrolase from a soil metagenomic library.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:31911388] [10.1016/j.ecoenv.2019.110148]

4. Hong-Jia Huang, Dan Huang, Jiang-Bing Qiu, Si-Ying Li, Qing Han, Cai-Qin Cheng, Hao-Yun Zhang, Zong-Di Wang, Yi-Tong Huang, Li-Gong Zou, Ce-Hui Mo, Hong-Ye Li, Wei-Dong Yang, Nai-Xian Feng, Da-Wei Li.  (2026)  Deciphering the molecular pathways underlying di(2-ethylhexyl) phthalate degradation and metabolic adaptation in Alexandrium pacificum.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:] [10.1016/j.jhazmat.2026.141718]

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 24539-57-9, the molecular formula is C14H18O4, and the molecular weight is 250.29 g/mol. InChIKey XOSNGXNHDRYFEF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.