Octanal - ≥99% , CAS No.124-13-0

CAS: 124-13-0 Cat. No.: O106930 Formula: C₈H₁₆O Molecular Weight: 128.21 Beilstein Registry Number: 1744086 EC Number: 204-683-8

GRADE & PURITY ≥99%

Synonyms

EC 204-683-8 | octan-8-one | J-660019 | OCTANAL [FCC] | 1-Caprylaldehyde | Octanaldehyde | Caprylic aldehyde | FT-0631629 | InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H | NSC8969 | n-Caprylaldehyde | Caprylaldehyd | Kaprylaldehyd | NCGC00247997-01 | Tox

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Octanal is an aromatic aldehyde often found in citrus oils. It is used commercially as a component in perfumes and in flavor production for the food industry.

Specifications

Synonyms

EC 204-683-8 | octan-8-one | J-660019 | OCTANAL [FCC] | 1-Caprylaldehyde | Octanaldehyde | Caprylic aldehyde | FT-0631629 | InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H | NSC8969 | n-Caprylaldehyde | Caprylaldehyd | Kaprylaldehyd | NCGC00247997-01 | Tox

Specifications & Purity

≥99%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Pubchem Sid

508807467

Canonical Smiles

CCCCCCCC=O

IUPAC Name

octanal

InChIKey

NUJGJRNETVAIRJ-UHFFFAOYSA-N

INCHI

1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

Isomeric SMILES

CCCCCCCC=O

WGK Germany

2

RTECS

RG7780000

UN Number

1191

Packing Group

III

Molecular Weight

128.21

Beilstein

1744086

Reaxy-Rn

1744086

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• External Descriptors: an n-alkanal

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)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Air sensitive.
• Refractive Index: 1.417-1.42
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 51 °C
• Boil Point(°C): 171°C
• Melt Point(°C): 12-15°C
• Molecular Weight: 128.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 128.12 Da
• Monoisotopic Mass: 128.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 59.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1