3-Methylcyclopentanol, mixture of isomers - ≥97% , CAS No.18729-48-1

CAS: 18729-48-1 Cat. No.: M351118 Molecular Weight: 100.16 EC Number: 242-540-1

GRADE & PURITY ≥97%

Synonyms

3-Methylcyclopentanol | 3-methyl-cyclopentanol | MFCD00001368 | EINECS 242-540-1 | 3-methylcyclopentan-1-ol | 3-Methyl-1-cyclopentanol | Z1233224917 | SY147742 | 3-methylcyclopentyl alcohol | A880590 | D76706 | J-012054 | SCHEMBL181737 | AKOS005255219 | D

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

3-Methylcyclopentanol | 3-methyl-cyclopentanol | MFCD00001368 | EINECS 242-540-1 | 3-methylcyclopentan-1-ol | 3-Methyl-1-cyclopentanol | Z1233224917 | SY147742 | 3-methylcyclopentyl alcohol | A880590 | D76706 | J-012054 | SCHEMBL181737 | AKOS005255219 | D

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755846
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755846
• Canonical Smiles: CC1CCC(C1)O
• IUPAC Name: 3-methylcyclopentan-1-ol
• InChIKey: VEALHWXMCIRWGC-UHFFFAOYSA-N
• INCHI: 1S/C6H12O/c1-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3
• Isomeric SMILES: CC1CCC(C1)O
• Molecular Weight: 100.16
• Reaxy-Rn: 2408475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2408475&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclopentanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclopentanols
• Alternative Parents: Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopentanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol group.
• 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

• Sensitivity: light sensitive
• Refractive Index: n20/D 1.446
• Boil Point(°C): 149-150°C
• Molecular Weight: 100.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 100.089 Da
• Monoisotopic Mass: 100.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.200
• 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