2-Ethylhexanol

2-Ethylhexanol
Compound Structure:
Synonyms: 2-Ethylhexan-1-ol;2-Ethylhexanol;104-76-7;2-ETHYL-1-HEXANOL;2-Ethylhexyl alcohol;1-Hexanol, 2-ethyl-;Ethylhexanol;2-ETHYL HEXANOL;FEMA No. 3151;xi-2-Ethyl-1-hexanol;CHEBI:16011;NSC-9300;DTXCID10605
Compound ID: NMPC-235
PubChem ID:

7720

Molecular Formula: C8H18O
Canonical SMILES: CCCCC(CC)CO
InChIKey: YIWUKEYIRIRTPP-UHFFFAOYSA-N
About the compound:

2-Ethylhexanol (2-EH) is an organic compound with the chemical formula C8H18O. It is a branched, eight-carbon alcohol and exists as a chiral molecule. This colorless liquid has a distinctive aromatic odor and is typically dark brown in color. It is poorly soluble in water but can dissolve in most organic solvents. 2-Ethylhexanol is used in various industrial applications, and it's produced on a large scale, making it an important chemical compound. Some of its applications include its use as a solvent, as well as in the formulation of flavors and fragrances. Additionally, it serves as a precursor for the production of other chemicals, such as emollients and plasticizers. This compound is naturally encountered in plants, fruits, and wines. It has a distinct odor, which can vary between enantiomers. The R-enantiomer is described as having a "heavy, earthy, and slightly floral" fragrance, while the S-enantiomer is characterized by a "light, sweet floral fragrance." However, it's important to note that the characteristics of this compound can be quite diverse and can vary based on its specific use and application.

GHS Hazard Statements

H315 (89.92%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (99.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H332 (73.39%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H335 (93.34%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

130.23 g/mol

XLogP3

3.1

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

5

Exact Mass

130.135765193 g/mol

Monoisotopic Mass

130.135765193 g/mol

Topological Polar Surface Area

20.2²

Heavy Atom Count

9

Formal Charge

0

Complexity

52.5

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

2-ethyl hexanol appears as a dark brown liquid with an aromatic odor. Insoluble in water and less dense than water. Flash point between 140 - 175 °F. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption.

Boiling Point

363 to 365 °F at 760 mmHg (NTP, 1992)

Melting Point

-105 °F (NTP, 1992)

Solubility 

less than 1 mg/mL at 64 °F (NTP, 1992)

Vapor Pressure

0.05 mmHg at 68 °F (NTP, 1992)

Source: PubChem

Source Species: Plumeria alba
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