Rhodinol - ≥85%, mixture of L-citronellol and geraniol , CAS No.141-25-3

CAS: 141-25-3 Cat. No.: R485524 Molecular Weight: 156.27 EC Number: 205-473-9 PubChem CID: 543323

GRADE & PURITY ≥85%, mixture of L-citronellol and geraniol

Synonyms

NCGC00256691-01 | 3,7-Dimethyl-7-octen-1-ol | CAS-141-25-3 | Tox21_302625 | LMFA05000637 | FEMA 2980 | Q67879666 | DTXCID9027233 | DTXSID2047193 | .alpha.-Citronellol | Rhodinol | 3,7-Dimethyl-7-octen-1-ol-, (S)- | 7-OCTEN-1-OL, 3,7-DIMETHYL- | EINECS 205

Storage

Room temperature

Overview

Natural occurrence:Geranium and citronella oils.

Specifications

Synonyms

NCGC00256691-01 | 3, 7-Dimethyl-7-octen-1-ol | CAS-141-25-3 | Tox21_302625 | LMFA05000637 | FEMA 2980 | Q67879666 | DTXCID9027233 | DTXSID2047193 | .alpha.-Citronellol | Rhodinol | 3, 7-Dimethyl-7-octen-1-ol-, (S)- | 7-OCTEN-1-OL, 3, 7-DIMETHYL- | EINECS 205

Specifications & Purity

≥85%, mixture of L-citronellol and geraniol

Storage

Room temperature

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 488190209
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190209
• Canonical Smiles: CC(CCCC(=C)C)CCO
• IUPAC Name: 3,7-dimethyloct-7-en-1-ol
• InChIKey: JGQFVRIQXUFPAH-UHFFFAOYSA-N
• INCHI: 1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3
• Isomeric SMILES: CC(CCCC(=C)C)CCO
• PubChem CID: 543323
• Molecular Weight: 156.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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

• Refractive Index: n20/D 1.469 (lit.)
• Flash Point(°F): 210.2 °F - closed cup
• Flash Point(°C): 99 °C - closed cup
• Boil Point(°C): 68-70℃/1.8mmHg (lit.)
• Molecular Weight: 156.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• 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: 107.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1