4-Octylphenol - ≥99% , CAS No.1806-26-4

CAS: 1806-26-4 Cat. No.: O168039 Molecular Weight: 206.32 EC Number: 217-302-5

GRADE & PURITY ≥99%

Synonyms

MFCD00036134 | NCGC00090986-01 | MLS001055340 | p-octyl phenol | Phenol, p-octyl- | CHEBI:34432 | 4-tert-Octylphenol; NSC 5427; NSC 7248;p-t-Octylphenol; p-tert-Octylphenol | AS-40771 | PD015564 | p-Octylphenol | 4-Octylphenol, analytical standard | BDBM7

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

4-n-Octylphenol is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Specifications

Synonyms

MFCD00036134 | NCGC00090986-01 | MLS001055340 | p-octyl phenol | Phenol, p-octyl- | CHEBI:34432 | 4-tert-Octylphenol; NSC 5427; NSC 7248;p-t-Octylphenol; p-tert-Octylphenol | AS-40771 | PD015564 | p-Octylphenol | 4-Octylphenol, analytical standard | BDBM7

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182169
• Canonical Smiles: CCCCCCCCC1=CC=C(C=C1)O
• IUPAC Name: 4-octylphenol
• InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
• INCHI: 1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
• Isomeric SMILES: CCCCCCCCC1=CC=C(C=C1)O
• WGK Germany: 3
• Molecular Weight: 206.32
• Reaxy-Rn: 2046736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• External Descriptors: Alkylphenols

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

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

Discover Target: ADRA1D

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

Discover Target: HTR4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

Discover Target: CYSLTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

Discover Target: Agtr2

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Mc4r Melanocortin receptor 4 (1205 Activities)

Discover Target: Mc4r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ltc4s Leukotriene C4 synthase (1 Activities)

Discover Target: Ltc4s

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

Discover Target: Npy1r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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L1210 (27553 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Flash Point(°F): 230°F
• Flash Point(°C): >110°C
• Boil Point(°C): 150 °C/4 mmHg
• Melt Point(°C): 44-45°C
• Molecular Weight: 206.320 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 206.167 Da
• Monoisotopic Mass: 206.167 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 136.000
• 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. Yan Wu, Panpan Cao, Yanhao Jiang, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Ingenious introduction of aminopropylimidazole to tune the hydrophobic selectivity of dodecyl-bonded stationary phase for environmental organic pollutants.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107933]

2. Zhao Yanfang, Xie Hanyi, Zhao Mei, Li Huijuan, Chen Xiangfeng, Cai Zongwei, Song Hexing.  (2019)  Core-shell hollow spheres of type C@MoS2 for use in surface-assisted laser desorption/ionization time of flight mass spectrometry of small molecules.  MICROCHIMICA ACTA,  186  (12): (1-9).  [PMID:31754806] [10.1007/s00604-019-3960-1]

3. Xiaolan Wang, Xufeng Meng, Qiuhua Wu, Chun Wang, Zhi Wang.  (2019)  Solid phase extraction of carbamate pesticides with porous organic polymer as adsorbent followed by high performance liquid chromatography-diode array detection.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31010634] [10.1016/j.chroma.2019.04.031]

4. Shijuan Zhang, Ting Xu, Qian Liu, Jiammin Liu, Fengli Lu, Mingbo Yue, Yanxin Li, Zhiwei Sun, Jinmao You.  (2018)  Cationic gemini surfactant-resorcinol-aldehyde resin and its application in the extraction of endocrine disrupting compounds from food contacting materials.  FOOD CHEMISTRY,      [PMID:30502164] [10.1016/j.foodchem.2018.10.132]

5. Fang Long, Zhaohui Zhang, Jing Wang, Liang Yan, Biwu Zhou.  (2015)  Cobalt-nickel bimetallic nanoparticles decorated graphene sensitized imprinted electrochemical sensor for determination of octylphenol.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2015.04.054]

6. Wang Ke, Wei Xiuhua, Tu Yifeng.  (2014)  Strong enhancement of the electrochemiluminescence of luminol by AuAg and PtAg alloy nanoclusters, and its sensitization by phenolic artificial oestrogens.  MICROCHIMICA ACTA,  181  (11): (1223-1230).  [PMID:] [10.1007/s00604-014-1224-7]

7. Meng Sun, Qiuhua Wu, Chun Wang, Zhi Wang.  (2014)  Thin-film microextraction for the preconcentration of some endocrine disrupting chemicals in aqueous samples before chromatographic analysis.  Analytical Methods,  6  (16): (6316-6321).  [PMID:] [10.1039/C4AY00284A]

8. Beibei Chen, Yunlin Huang, Man He, Bin Hu.  (2013)  Hollow fiber liquid-liquid-liquid microextraction combined with high performance liquid chromatography-ultraviolet detection for the determination of various environmental estrogens in environmental and biological samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23895918] [10.1016/j.chroma.2013.06.029]

9. Hong-Jun Chen, Zhao-Hui Zhang, Rong Cai, Xing Chen, Yu-Nan Liu, Wei Rao, Shou-Zhuo Yao.  (2013)  Molecularly imprinted electrochemical sensor based on amine group modified graphene covalently linked electrode for 4-nonylphenol detection.  TALANTA,      [PMID:24054583] [10.1016/j.talanta.2013.04.069]

10. Na Wei, Zhenjia Zheng, Yuhua Wang, Yanduo Tao, Yun Shao, Shuyun Zhu, Jinmao You, Xian-En Zhao.  (2017)  Rapid and sensitive determination of multiple endocrine-disrupting chemicals by ultrasound-assisted in situ derivatization dispersive liquid–liquid microextraction coupled with ultra-high-performance liquid chromatography/tandem mass spectrometry.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  31  (11): (937-950).  [PMID:28370680] [10.1002/rcm.7865]