2-Ethylphenol - ≥98%(GC) , CAS No.90-00-6

CAS: 90-00-6 Cat. No.: E156225 Molecular Weight: 122.17 EC Number: 201-958-4

GRADE & PURITY ≥98%(GC)

Synonyms

BRN 1099397 | InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H | 4-06-00-03011 (Beilstein Handbook Reference) | ETHYLPHENOL | HSDB 5267 | 1-Hydroxy-2-ethylbenzene | JZ1 | MFCD00002249 | Phenol, ethyl- | 2-ETHYLPHENOL | 2-Ethyl-phenol | UNII-355O0P4JU7 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

BRN 1099397 | InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6, 9H, 2H2, 1H | 4-06-00-03011 (Beilstein Handbook Reference) | ETHYLPHENOL | HSDB 5267 | 1-Hydroxy-2-ethylbenzene | JZ1 | MFCD00002249 | Phenol, ethyl- | 2-ETHYLPHENOL | 2-Ethyl-phenol | UNII-355O0P4JU7 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCC1=CC=CC=C1O
• IUPAC Name: 2-ethylphenol
• InChIKey: IXQGCWUGDFDQMF-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
• Isomeric SMILES: CCC1=CC=CC=C1O
• WGK Germany: 3
• RTECS: SL4025000
• UN Number: 3145
• Packing Group: I
• Molecular Weight: 122.17
• Reaxy-Rn: 1099397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099397&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 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-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• External Descriptors: phenols

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(non-human)

Bacillus subtilis (32866 Activities)

Explore this target

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

L1210 (27553 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air & Light Sensitive
• Refractive Index: n20/D 1.536
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78°C
• Boil Point(°C): 195-197 °C
• Melt Point(°C): -18°C
• Molecular Weight: 122.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 80.600
• 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

References

1. Xiaoqing Ye, Yan Liu, Changbo Peng, Xi Guan, Yi Liu, Zhenming Che, Hongbin Lin, Xu Min, Qi Zhu, Wenwu Ding.  (2022)  Contribution of microbial communities to flavors of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2022.114188]

2. Yan Liu, Yimao Zhang, Yujiao Shi, Manna Zhang, Yi Liu, Zhenming Che, Hongbin Lin, Guangyuan Lv, Qi Zhu, Shirong Dong, Wenwu Ding.  (2022)  Flavor quality evaluation of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2022.113598]

3. Yang Zhou, Wei Liu, Shuangkun Zhang, Huan Liu, Zhanpeng Wu, Xiaodong Wang.  (2024)  Eco-Friendly Flame-Retardant Phase-Change Composite Films Based on Polyphosphazene/Phosphorene Hybrid Foam and Paraffin Wax for Light/Heat-Dual-Actuated Shape Memory.  ACS Applied Materials & Interfaces,      [PMID:38306229] [10.1021/acsami.3c16953]

4. Xia Zhang, Wenzhi Li, Yihang Jiang, Leyu Zhu, Liqun Wang.  (2024)  Valorization of waste lignin: Efficient and steady production of liquid fuels.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2024.119400]

5. Zifan Wu, Lu Chen, Yacong Deng, Fengyu Tian, Guangzheng Sun, Yuting Qiu, Yichuan Li, Yuan Pan, Bin Liu, Bin Dong, Yongming Chai.  (2025)  Ni-Mo alloy anchored on carbon nitride coated γ-Al2O3 for hydrodeoxygenation of lignin-derived phenols into aviation fuel-range cycloalkanes.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.164876]