(S)-(−)-Citronellal - ≥96% , CAS No.5949-05-3

CAS: 5949-05-3 Cat. No.: S468432 Summenformel: C₁₀H₁₈O Molekulargewicht: 154.25 Beilstein Registry Number: 1(4)3515 EG-Nummer: 227-707-9

GRADE & PURITY ≥96%

Synonyms

(S)-3,7-Dimethyloct-6-enal | 6-Octenal, 3,7-dimethyl-, (S)- | (S)-3,7-Dimethyl-6-octenal | (S)-(-)-Citronellal, 96% | (-) citronellal | (3S)-3,7-dimethyloct-6-enal | HY-111664A | NCGC00357204-01 | SR-01000597418-1 | (S)-(-)-itronellal | (3S)-3,7-dimethyl-

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Übersicht

(S)-(-)-Citronellal is a monoterpenoid compound mainly found inCorymbia citriodoraandCymbopogon nardusessential oils.(S)-(-)-Citronellal may be used in the synthesis of bioactive compounds like (+)-hexahydrocannabinol, (S)-isopulegol, machaeriols A and B.

Specifications

Synonyme

(S)-3,7-Dimethyloct-6-enal | 6-Octenal, 3,7-dimethyl-, (S)- | (S)-3,7-Dimethyl-6-octenal | (S)-(-)-Citronellal, 96% | (-) citronellal | (3S)-3,7-dimethyloct-6-enal | HY-111664A | NCGC00357204-01 | SR-01000597418-1 | (S)-(-)-itronellal | (3S)-3,7-dimethyl-

Spezifikationen & Reinheit

≥96%

Storage

Room temperature,Argon charged,Desiccated

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488189803

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189803

Kanonisches Lächeln

CC(CCC=C(C)C)CC=O

IUPAC Name

(3S)-3,7-dimethyloct-6-enal

InChIKey

NEHNMFOYXAPHSD-JTQLQIEISA-N

INCHI

1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1

Isomere SMILES

C[C@@H](CCC=C(C)C)CC=O

Molekulargewicht

154.25

Beilstein

1(4)3515

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
    • Klasse Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• External Descriptors: Acyclic monoterpenoids

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

Zugehörige Ziele (nicht menschlich)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: air sensitive
• Brechungsindex: 1.45
• Spezifische Drehung [α]: -15.5° (neat)
• Flammpunkt (°F): 167.0 °F
• Flammpunkt (°C): 75°C(lit.)
• Molekulargewicht: 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: 1
• 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

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5949-05-3, the molecular formula is C10H18O, and the molecular weight is 154.25 g/mol. InChIKey NEHNMFOYXAPHSD-JTQLQIEISA-N.

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.