(+)-Fenchone - ≥97% , CAS No.4695-62-9

CAS: 4695-62-9 Cat. No.: F111171 Molecular Weight: 152.23 Beilstein Registry Number: 2206555 EC Number: 225-160-0

GRADE & PURITY ≥97%

Synonyms

(1R)-1,3,3-Trimethylbicyclo(2.2.1)heptan-2-one | Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1S)- | d-1,3,3-Trimethyl-2-norbornanone | (1s)-1,3,3-trimethyl-norbornan-2-one | (1S,4R)-(+)-fenchone | (+)-Fenchone, purum, >=98.0% (sum of enantiomers, GC) |

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

(+)-Fenchone is a terpenoid with broad spectrum activity against infective agents. It is a constituent of the essential oil component of fennel fruit. Fenchone is widely used as a flavouring agent in food industries, and also for perfumery in cosmetics industries

Specifications

Synonyms

(1R)-1, 3, 3-Trimethylbicyclo(2.2.1)heptan-2-one | Bicyclo(2.2.1)heptan-2-one, 1, 3, 3-trimethyl-, (1S)- | d-1, 3, 3-Trimethyl-2-norbornanone | (1s)-1, 3, 3-trimethyl-norbornan-2-one | (1S, 4R)-(+)-fenchone | (+)-Fenchone, purum, >=98.0% (sum of enantiomers, GC) |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191741
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191741
• Canonical Smiles: CC1(C2CCC(C2)(C1=O)C)C
• IUPAC Name: (1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
• InChIKey: LHXDLQBQYFFVNW-XCBNKYQSSA-N
• INCHI: 1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
• Isomeric SMILES: C[C@]12CC[C@H](C1)C(C2=O)(C)C
• WGK Germany: 2
• RTECS: RB7875200
• Molecular Weight: 152.23
• Beilstein: 2206555
• Reaxy-Rn: 1861492
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861492&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: Bicyclic monoterpenoids
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Fenchane monoterpenoid - Bicyclic monoterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: fenchone

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

Chemical and Physical Properties

• Solubility: Chloroform (Sparingly), Methanol (Slightly)
• Refractive Index: 1.462
• Specific Rotation[α]: 60 ° (neat)
• Flash Point(°F): 66 °C
• Flash Point(°C): 66°C
• Boil Point(°C): 63-65°C
• Melt Point(°C): 5-7°C
• Molecular Weight: 152.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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