Heptyl 4-Hydroxybenzoate - ≥98%(HPLC) , CAS No.1085-12-7

CAS: 1085-12-7 Cat. No.: H157289 Molecular Weight: 236.31 EC Number: 214-115-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

UNII-K2CIJ448IX | Benzoic acid, 4-hydroxy-, n-heptyl ester | Q5732121 | n-heptyl-p-hydroxybenzoate | NSC309818 | NSC-309818 | Staypro WS 7 | DTXCID002523 | H0212 | NCGC00257279-01 | BIDD:ER0012 | HEPTYLHYDROXYBENZOATE | NCGC00248687-01 | ZTJORNVITHUQJA-UH

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

UNII-K2CIJ448IX | Benzoic acid, 4-hydroxy-, n-heptyl ester | Q5732121 | n-heptyl-p-hydroxybenzoate | NSC309818 | NSC-309818 | Staypro WS 7 | DTXCID002523 | H0212 | NCGC00257279-01 | BIDD:ER0012 | HEPTYLHYDROXYBENZOATE | NCGC00248687-01 | ZTJORNVITHUQJA-UH

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature, Cool

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504752530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752530
• Canonical Smiles: CCCCCCCOC(=O)C1=CC=C(C=C1)O
• IUPAC Name: heptyl 4-hydroxybenzoate
• InChIKey: ZTJORNVITHUQJA-UHFFFAOYSA-N
• INCHI: 1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
• Isomeric SMILES: CCCCCCCOC(=O)C1=CC=C(C=C1)O
• RTECS: DH2202000
• Molecular Weight: 236.31
• Reaxy-Rn: 2726540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2726540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
• External Descriptors: benzoate 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

Chemical and Physical Properties

• Solubility: Soluble in alcohol, phenoxyethanol, propylene glycol. Insoluble in water; Solubility in Methanol almost transparency
• Melt Point(°C): 45-50℃
• Molecular Weight: 236.310 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 236.141 Da
• Monoisotopic Mass: 236.141 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 208.000
• 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

References

1. Bingbing Yuan, Shuang Yuan, Chaozheng Jia, Ping Hu, Siheng Zhao, Xiaozhuan Zhang, Zewen Xu, Lihong Liu, Meng You, Shengchao Zhao, Kuo Chen, Dongxiao Yang, Juhui Jiang, Xiangdong Lou, Jianxun Dong, Tatiana V. Plisko, Q.Jason Niu.  (2025)  ZIF-8 ligand exchange-driven fabrication of high-permeability reverse osmosis membranes for desalination and small molecule pollutant removal.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.134457]

2. Yidong Zhou, Zhijian Ke, Jiazhuo Zhang, Wenbin Chang, Yarong Cui, Yimiao Chen, Yirui Huang, Chunli Xia, Wenjia Zhong, Zifa Deng, Dayong Jin.  (2025)  The strategy of transesterification and degradation improved the resistance of Microbacterium sp. S1037 to antiseptic parabens.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40446366] [10.1016/j.jhazmat.2025.138751]