Chrysanthemyl alcohol, mixture of cis and trans - ≥95% , CAS No.5617-92-5

CAS: 5617-92-5 Cat. No.: C170998 Molecular Weight: 154.25 EC Number: 227-045-0

GRADE & PURITY ≥95%

Synonyms

KBio2_004369 | KBio1_001377 | BCP9000528 | KBio3_002303 | BSPBio_003083 | CCG-38818 | MFCD00001305 | SPBio_001635 | DTXSID10971555 | KBio2_006937 | NCGC00095607-01 | Q27155163 | R52DEG7BXK | Spectrum4_001654 | Spectrum3_001332 | trans-Chrysanthemyl alcoho

Storage

Room temperature

Shipped In

Normal

Overview

Oxidation of chrysanthemyl alcohol in the presence of [RuO4]2- yields chrysantheniic acid.

Specifications

Synonyms

KBio2_004369 | KBio1_001377 | BCP9000528 | KBio3_002303 | BSPBio_003083 | CCG-38818 | MFCD00001305 | SPBio_001635 | DTXSID10971555 | KBio2_006937 | NCGC00095607-01 | Q27155163 | R52DEG7BXK | Spectrum4_001654 | Spectrum3_001332 | trans-Chrysanthemyl alcoho

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504756671
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756671
• Canonical Smiles: CC(=CC1C(C1(C)C)CO)C
• IUPAC Name: [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol
• InChIKey: HIPIENNKVJCMAP-UHFFFAOYSA-N
• INCHI: 1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3
• Isomeric SMILES: CC(=CC1C(C1(C)C)CO)C
• WGK Germany: 3
• Molecular Weight: 154.25
• Reaxy-Rn: 2325115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2325115&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: Monocyclic monoterpenoids
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• External Descriptors: monoterpenoid

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)

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.475
• Flash Point(°F): 185 °F
• Flash Point(°C): 85 °C
• Boil Point(°C): 66-69 °C/0.07 mmHg
• Molecular Weight: 154.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1