2-Ethylhexyl acetate - ≥99% , CAS No.103-09-3

CAS: 103-09-3 Cat. No.: E100741 Molecular Weight: 172.26 Beilstein Registry Number: 2(4)166 EC Number: 203-079-1

GRADE & PURITY ≥99%

Synonyms

Acetic acid, 2-ethylhexyl ester | DTXSID8026694 | NSC8897 | NSC-8897 | Q5656537 | Tox21_201992 | 2-Ethyl-1-hexyl acetate | EC 203-079-1 | 4-02-00-00166 (Beilstein Handbook Reference) | WLN: 4Y2 & 1OV1 | FT-0612278 | 2C7K8OA8SB | NCGC00259541-01 | Tox21_30

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Ethylhexyl acetate is a flavoring compound that is reported to occur in muskmelon

Specifications

Synonyms

Acetic acid, 2-ethylhexyl ester | DTXSID8026694 | NSC8897 | NSC-8897 | Q5656537 | Tox21_201992 | 2-Ethyl-1-hexyl acetate | EC 203-079-1 | 4-02-00-00166 (Beilstein Handbook Reference) | WLN: 4Y2 & 1OV1 | FT-0612278 | 2C7K8OA8SB | NCGC00259541-01 | Tox21_30

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180508
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180508
• Canonical Smiles: CCCCC(CC)COC(=O)C
• IUPAC Name: 2-ethylhexyl acetate
• InChIKey: WOYWLLHHWAMFCB-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3
• Isomeric SMILES: CCCCC(CC)COC(=O)C
• WGK Germany: 1
• RTECS: AH5600000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 172.26
• Beilstein: 2(4)166
• Reaxy-Rn: 1758321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758321&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: acetate 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, miscible in alcohol and ether.
• Sensitivity: Air sensitive
• Refractive Index: 1.418
• Flash Point(°F): 85 °C
• Flash Point(°C): 77°C
• Boil Point(°C): 199°C
• Melt Point(°C): -92°C
• Molecular Weight: 172.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 121.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Mingya Wang, Hongxia Pan, Yongzheng Liu, Jun Chen, Duanlin Cao, Linxiu Zhao.  (2025)  Solubility and Thermodynamic Analysis of 3(5)-Nitropyrazole in Different High Boiling Solvents.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.4c00446]

2. Jie Liu, Mariam Tallat, Gensong Wang, Guoping Li, Haowen Zhang, Xujin Wu, Hongbo Qiao, Xincheng Zhao, Hongqiang Feng.  (2024)  The Utility of Visual and Olfactory Maize Leaf Cues in Host Finding by Adult Spodoptera frugiperda (Lepidoptera: Noctuidae).  Plants-Basel,  13  (23): (3300).  [PMID:39683094] [10.3390/plants13233300]

3. Lingyun Xu, Hong yang Liu, Qi Song, Xiaohan Sun, Zhihao Zhao, Zhenya Ge, Yupeng Chen, Xiangyu Jiang, Lei Jiang.  (2025)  Solvated Ion Transport in Hierarchical Tremella-like Ionic Membranes for Low-Power and High-Sensitivity Ethanol Sensing.  Materials Horizons,      [PMID:40762305] [10.1039/D5MH01249J]