(R)-(+)-β-Citronellol - ≥97% , CAS No.1117-61-9

CAS: 1117-61-9 Cat. No.: R468579 Molecular Weight: 156.27 EC Number: 214-250-5

GRADE & PURITY ≥97%

Synonyms

(R)-(+)-3,7-dimethyl-oct-6-en-1-ol | DTXCID601022015 | (R)-(+)-beta -Citronellol | DTXSID00880647 | F82355 | J-511419 | Purifying relief soothing gel essence | (R)-(+)-.beta.-Citronellol | 2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenthiazine |

Storage

Room temperature

Overview

Description

(R)-(+)-β-Citronellol can undergo:Oxidation to form (R)-(+)-citronellal, an antifungal agent and (R)-(+)-citronellic acid.Intermolecular olefin aziridination with 2,2,2-trichloroethoxysulfonamide to form citronellol aziridine for ring-opening reactions.Series of reactions to form α2δ-ligands for treating generalized anxiety disorder and insomnia.(R)-(+)-β-Citronellol can be used to prepare:(R)-(+)-β-citronellyl acetate by treating with vinyl acetate via trans esterification reaction using immobilizedRhizomucor mieheilipase as biocatalyst.(R)-(+)-citronellal and (R)-(+)-citronellic acid by the oxidation reaction.Citronellol aziridine by treating with 2,2,2-trichloroethoxysulfonamide by intermolecular olefin aziridination.It can also be used as a starting material for the synthesis of (+)-integerrinecic acid lactone.

Specifications

Synonyms

(R)-(+)-3, 7-dimethyl-oct-6-en-1-ol | DTXCID601022015 | (R)-(+)-beta -Citronellol | DTXSID00880647 | F82355 | J-511419 | Purifying relief soothing gel essence | (R)-(+)-.beta.-Citronellol | 2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenthiazine |

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CCC=C(C)C)CCO
• IUPAC Name: (3R)-3,7-dimethyloct-6-en-1-ol
• InChIKey: QMVPMAAFGQKVCJ-SNVBAGLBSA-N
• INCHI: 1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
• Isomeric SMILES: C[C@H](CCC=C(C)C)CCO
• Molecular Weight: 156.27
• Reaxy-Rn: 1362474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1362474&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: Fatty alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Fatty alcohol - Fatty acyl - 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 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

Associated Targets(Human)

UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

Discover Target: UGT1A1

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

UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

Discover Target: UGT1A9

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

UGT2A1 UDP-glucuronosyltransferase 2A1 (59 Activities)

Discover Target: UGT2A1

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

Associated Targets(non-human)

Tribolium castaneum (596 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 156.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 156.151 Da
• Monoisotopic Mass: 156.151 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 112.000
• 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