3-Octanol - ≥98%(GC) , CAS No.589-98-0

CAS: 589-98-0 Cat. No.: O159907 Formula: C₈H₁₈O Molecular Weight: 130.23 Beilstein Registry Number: 1719310 EC Number: 209-667-4

GRADE & PURITY ≥98%(GC)

Synonyms

3-Octanol, natural, >=97%, FCC, FG | 3-OCTANOL [FHFI] | Ethylamylcarbinol | (S)-3-Octanol | MFCD00004590 | A832101 | LMFA05000568 | 3-Octanol, 97% | O0121 | 3-OCTANOL, (+/-)- | 1-ethyl-1-hexanol | FEMA No. 3581 | 3-Octanol, 99% | DTXSID10862252 | 3-Octyl

Storage

Room temperature

Shipped In

Normal

Overview

Influence of environment of the TiO2 photocatalyst on the rate of photocatalytic oxidation of liquid 3-octanol has been investigated.
It was used as reference compound in detection of volatile metabolites from five fungal species cultivated on two media.

Specifications

Synonyms

3-Octanol, natural, >=97%, FCC, FG | 3-OCTANOL [FHFI] | Ethylamylcarbinol | (S)-3-Octanol | MFCD00004590 | A832101 | LMFA05000568 | 3-Octanol, 97% | O0121 | 3-OCTANOL, (+/-)- | 1-ethyl-1-hexanol | FEMA No. 3581 | 3-Octanol, 99% | DTXSID10862252 | 3-Octyl

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488181372

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181372

Canonical Smiles

CCCCCC(CC)O

IUPAC Name

octan-3-ol

InChIKey

NMRPBPVERJPACX-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

CCCCCC(CC)O

WGK Germany

2

RTECS

RH0855000

Molecular Weight

130.23

Beilstein

1719310

Reaxy-Rn

1719307

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719307&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: Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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: aliphatic 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(non-human)

Salmonella typhimurium (15756 Activities)

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Vibrio parahaemolyticus (473 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Listeria monocytogenes (2626 Activities)

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Bacillus cereus (7522 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• x_refractive_index: 1.43
• x_flash_point_drop_fahrenheit: 154.4 °F
• x_flash_point_drop_centigrade: 68 °C
• x_boil_point_char: 177 °C
• Molecular Weight: 130.229 g/mol
• XLogP3: 2.800
• 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