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

CAS: 103-09-3 Cat. No.: E100741 Formula: C₁₀H₂₀O₂ 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

Room temperature,Argon charged

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

Room temperature,Argon charged

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): 170.6 ℉
• 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

Frequently Asked 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.