2-Ethyl-1-hexanol - analytical standard, ≥99.5% , CAS No.104-76-7

CAS: 104-76-7 Cat. No.: E101080 Formula: C₈H₁₈O Molecular Weight: 130.23 Beilstein Registry Number: 1719280 EC Number: 203-234-3

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

2-Ethylhexyl alcohol|2-ETHYLHEXANOL [INCI]|2-ETHYL-1-HEXANOL [HSDB]|xi-2-Ethyl-1-hexanol|Ethylhexanol, 2-|(r)-2-ethylhexanol|2-ETHYL-1-HEXANOL [FHFI]|2-ETHYL-1-HEXANOL|2-ethyl1-hexanol|2-ethyhexanol|2-Aethylhexanol [German]|2-ethyl hexyl alcohol|(+/-)-2-ETHYL-1-HEXANOL-|2-Aethylhexanol|2-ETHYLHEXAN-1-OL [USP-RS]|Ethylhexanol|2-Ethyl-hexan-1-ol|2-Ethylhexan-1-ol|2-ethylhexylalcohol|Alcohol, 2-ethylhexyl|2-ethyl 1-hexanol|2-Ethylhexanol|2-ethyl-hexanol|1-Hexanol, 2-ethyl-|(+/-)-2-ethylhexanol|2-ETHYL-1-HEXANOL [MI]|2-ETHYL HEXANOL [FCC]|Alcohols,c7-9-iso-,c8-rich

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Ethylhexyl alcohol | 2-ETHYLHEXANOL [INCI] | 2-ETHYL-1-HEXANOL [HSDB] | xi-2-Ethyl-1-hexanol | Ethylhexanol, 2- | (r)-2-ethylhexanol | 2-ETHYL-1-HEXANOL [FHFI] | 2-ETHYL-1-HEXANOL | 2-ethyl1-hexanol | 2-ethyhexanol | 2-Aethylhexanol [German] | 2-ethyl hexyl alcohol | (+/-)-2-ETHYL-1-HEXANOL- | 2-Aethylhexanol | 2-ETHYLHEXAN-1-OL [USP-RS Show more

Specifications & Purity

analytical standard, ≥99.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

528771817

Canonical Smiles

CCCCC(CC)CO

IUPAC Name

2-ethylhexan-1-ol

InChIKey

YIWUKEYIRIRTPP-UHFFFAOYSA-N

INCHI

1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

Isomeric SMILES

CCCCC(CC)CO

WGK Germany

2

UN Number

1986

Packing Group

I

Molecular Weight

130.23

Beilstein

1719280

Reaxy-Rn

1719280

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• External Descriptors: a primary alcohol

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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.431
• Flash Point(°C): 75 °C
• Boil Point(°C): 183-186°C
• Melt Point(°C): -76°C
• Molecular Weight: 130.229 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 130.136 Da
• Monoisotopic Mass: 130.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 52.500
• 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