(±)-Citronellal - ≥93% , CAS No.106-23-0

CAS: 106-23-0 Cat. No.: C573626 Formula: C₁₀H₁₈O Molecular Weight: 154.25 Beilstein Registry Number: 1720789 EC Number: 203-376-6

GRADE & PURITY ≥93%

Synonyms

3,7-dimethyloct-6-en-1-al | cymbopogon winterianus | EINECS 203-376-6 | 3,7-Dimethyloct-6-enal 6-Octenal | AKOS000121405 | CITRONELLOL,(D) | EN300-21458 | 2,3-Dihydrocitral | CITRONELLAL [FCC] | P50009 | (+/-)-Citronellal | 6-Octenal,7-dimethyl- | FT-0623

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3,7-dimethyloct-6-en-1-al | cymbopogon winterianus | EINECS 203-376-6 | 3,7-Dimethyloct-6-enal 6-Octenal | AKOS000121405 | CITRONELLOL,(D) | EN300-21458 | 2,3-Dihydrocitral | CITRONELLAL [FCC] | P50009 | (+/-)-Citronellal | 6-Octenal,7-dimethyl- | FT-0623

Specifications & Purity

≥93%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥93%

Names and Identifiers

• Pubchem Sid: 528776532
• Canonical Smiles: CC(CCC=C(C)C)CC=O
• IUPAC Name: 3,7-dimethyloct-6-enal
• InChIKey: NEHNMFOYXAPHSD-UHFFFAOYSA-N
• INCHI: 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
• Isomeric SMILES: CC(CCC=C(C)C)CC=O
• WGK Germany: 2
• RTECS: RH2140000
• Molecular Weight: 154.25
• Beilstein: 1720789
• Reaxy-Rn: 1720789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Medium-chain aldehydes Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• External Descriptors: citronellal

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)

TAS2R43 Tchem Taste receptor type 2 member 43 (0 Activities)

Discover Target: TAS2R43

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Sensitive to air
• Refractive Index: 1.444-1.45
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 86 °C
• Boil Point(°C): 89°C/11mmHg
• Molecular Weight: 154.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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