2,5-Dimethylphenol Standard - ≥99% , CAS No.95-87-4

CAS: 95-87-4 Cat. No.: D104331 분자식: C₈H₁₀O 분자량: 122.17 Beilstein Registry Number: 1099260 EC 번호: 202-461-5

GRADE & PURITY ≥99%

Synonyms

2,5-Dmp | BS-42340 | 2,5-Dimethylphenol 100 microg/mL in Methanol | NCGC00258827-01 | MFCD00002237 | NSC 2599 | 2,5-Xylenol, >=99%, FG | A25190 | E89326 | FEMA 3595 | Hydroxy-p-xylene | NCGC00091587-02 | p-2-Xylenol | Q26840762 | EN300-20194 | HSDB 5296 |

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

동의어

2,5-Dmp | BS-42340 | 2,5-Dimethylphenol 100 microg/mL in Methanol | NCGC00258827-01 | MFCD00002237 | NSC 2599 | 2,5-Xylenol, >=99%, FG | A25190 | E89326 | FEMA 3595 | Hydroxy-p-xylene | NCGC00091587-02 | p-2-Xylenol | Q26840762 | EN300-20194 | HSDB 5296 |

사양 및 순도

≥99%

보관 조건

Protected from light,Room temperature,Argon charged

배송

FedEx DG Service

순수함

≥99%

이름과 식별자

• Pubchem Sid: 508807767
• 정식 스마일: CC1=CC(=C(C=C1)C)O
• IUPAC Name: 2,5-dimethylphenol
• InChIKey: NKTOLZVEWDHZMU-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
• 이성체 SMILES: CC1=CC(=C(C=C1)C)O
• WGK 독일: 3
• RTECS: ZE5775000
• UN 번호: 2261
• 포장 그룹: II
• 분자량: 122.17
• Beilstein: 1099260
• Reaxy-Rn: 1099260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099260&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Xylenes
        • Level5 Xylenols
          • Level6 p-Xylenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Xylenols
• Direct Parent: p-Xylenols
• Alternative Parents: p-Xylenes Ortho cresols Meta cresols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylenol - P-xylene - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
• 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

관련 대상(인간)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water; Degree of Solubility in water: 4.6 g/l; Soluble in Alcohol,Ether
• 감도: Light sensitive.
• 끓는점(°C): 211.5°C
• 녹는점(°C): 74.5°C
• 분자량: 122.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• 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

참고 문헌

1. Yang Shi, Guangya Yu, Xunqiu Wang.  (2022)  Experimental determination and thermodynamic modeling of solid-liquid equilibrium of 2,6-dimethylphenol, 3,5-dimethylphenol and 2,5-dimethylphenol binary and ternary systems.  THERMOCHIMICA ACTA,      [PMID:] [10.1016/j.tca.2022.179174]

2. Chen Yang, Jiajia You, Mengkai Hu, Ganfeng Yi, Rongzhen Zhang, Meijuan Xu, Minglong Shao, Taowei Yang, Xian Zhang, ZhiMing Rao.  (2021)  Redistribution of Intracellular Metabolic Flow in E. coli Improves Carbon Atom Economy for High-Yield 2,5-Dimethylpyrazine Production.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:33522235] [10.1021/acs.jafc.0c07408]

3. Tinghao Jia, Si Gong, Lun Pan, Chuan Deng, Ji-Jun Zou, Xiangwen Zhang.  (2019)  Impact of deep hydrogenation on jet fuel oxidation and deposition.  FUEL,      [PMID:] [10.1016/j.fuel.2019.116843]

4. Chuyi Ni, Junlong Huang, Xintong Xie, Yueru Shi, Juan Zheng, Gangfeng Ouyang.  (2019)  Simple fabrication of zirconium and nitrogen co-doped ordered mesoporous carbon for enhanced adsorption performance towards polar pollutants.  ANALYTICA CHIMICA ACTA,      [PMID:31103166] [10.1016/j.aca.2019.04.027]

5. Xiaopeng Shi, Haotong Lin, Qi Ouyang, guanqun luo, Xianghong Lu, Jianbing Ji, Kaige Wang.  (2025)  Biochemical to enable Biorefinery: A case study of polyphenols extraction from Bio-oil for Utilization as Biodiesel Antioxidants.  GREEN CHEMISTRY,      [PMID:] [10.1039/D5GC00184F]

6. Jingtao Wang, Xiaoling Zhou, Yalong Guo, Qingzhao Shi, Shan Wang, Qichao Ye, Wu Fan, Guobi Chai, Qidong Zhang.  (2026)  An integrated approach to smoky food flavor: Decoding key odorants, sensory contributions, and olfactory recognition mechanisms.  Current Research in Food Science,      [PMID:41868604] [10.1016/j.crfs.2026.101377]