Isoborneol - ≥90%(GC) , CAS No.124-76-5

CAS: 124-76-5 Cat. No.: I138125 Formula: C₁₀H₁₈O Molecular Weight: 154.25 Beilstein Registry Number: 6(2)80 EC Number: 204-712-4

GRADE & PURITY ≥90%(GC)

Synonyms

CAS-124-76-5 | CHEBI:141542 | ethyl butyl amine | Exoborneol | SCHEMBL115722 | UNII-L88RA8N5EG | (1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2alpha-ol | 2-Camphanol, exo- | A828291 | Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-rel- | ISOBORNEO

Storage

Room temperature

Shipped In

Normal

Overview

Used as a synthetic flavor, as a moth repellent, cold sore topical medication, muscle liniment, and steam-inhaled cough suppressant. It is also used in Used in perfumes.

Specifications

Synonyms

CAS-124-76-5 | CHEBI:141542 | ethyl butyl amine | Exoborneol | SCHEMBL115722 | UNII-L88RA8N5EG | (1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2alpha-ol | 2-Camphanol, exo- | A828291 | Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-rel- | ISOBORNEO

Specifications & Purity

≥90%(GC)

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥90%(GC)

Names and Identifiers

Pubchem Sid

504764031

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764031

Canonical Smiles

CC1(C2CCC1(C(C2)O)C)C

IUPAC Name

(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

InChIKey

DTGKSKDOIYIVQL-MRTMQBJTSA-N

INCHI

1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

Isomeric SMILES

C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O

WGK Germany

2

RTECS

NP7300000

Molecular Weight

154.25

Beilstein

6(2)80

Reaxy-Rn

6052111

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6052111&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: Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Bornane monoterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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: Not available

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: Insoluble in water. Soluble in dipropylene glycol, ethyl alcohol (1gm. in 2ml. 70% alcohol).
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93 °C
• Melt Point(°C): 212-214 °C
• Molecular Weight: 154.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• 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: 185.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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