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

CAS: 103-09-3 Cat. No.: E100741 Formule: C₁₀H₂₀O₂ Poids moléculaire: 172.26 Beilstein Registry Number: 2(4)166 Numéro CE: 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 488180508
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180508
• Sourires canoniques: 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
• Isomères SMILES: CCCCC(CC)COC(=O)C
• WGK Allemagne: 1
• RTECS: AH5600000
• Numéro ONU: 1993
• Groupe d'emballage: I
• Poids moléculaire: 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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water, miscible in alcohol and ether.
• Sensibilité: Air sensitive
• Indice de réfraction: 1.418
• Point d'éclair (°F): 85 °C
• Point d'éclair (°C): 77°C
• Point d'ébullition (°C): 199°C
• Point de fusion (°C): -92°C
• Poids moléculaire: 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

Références

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]

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 103-09-3, the molecular formula is C10H20O2, and the molecular weight is 172.26 g/mol. InChIKey WOYWLLHHWAMFCB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.