Tetrahydrogeraniol - ≥98% , CAS No.106-21-8

CAS: 106-21-8 Cat. No.: T110148 Peso molecular: 158.28 Beilstein Registry Number: 1719638 Número EC: 203-374-5 PubChem CID: 7792

GRADE & PURITY ≥98%

Synonyms

3,7-DIMETHYL-1-OCTANOL, DL- | D1442 | 3,7-DIMETHYL-1-OCTANOL, (+/-)- | DPY9K1927C | 3,7-Dimethyl-1-octanol | Citronellol, dihydro- | DTXCID3024360 | Tetrahydrogeraniol | Tetrahydro-Geraniol | 1-01-00-00214 (Beilstein Handbook Reference) | 3,7-Dimethyl-(R)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3, 7-DIMETHYL-1-OCTANOL, DL- | D1442 | 3, 7-DIMETHYL-1-OCTANOL, (+/-)- | DPY9K1927C | 3, 7-Dimethyl-1-octanol | Citronellol, dihydro- | DTXCID3024360 | Tetrahydrogeraniol | Tetrahydro-Geraniol | 1-01-00-00214 (Beilstein Handbook Reference) | 3, 7-Dimethyl-(R)

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504751455
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751455
• Sonrisas canónicas: CC(C)CCCC(C)CCO
• IUPAC Name: 3,7-dimethyloctan-1-ol
• InChIKey: PRNCMAKCNVRZFX-UHFFFAOYSA-N
• INCHI: 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
• Isómeros SMILES: CC(C)CCCC(C)CCO
• WGK Alemania: 1
• RTECS: RH0900000
• PubChem CID: 7792
• Peso molecular: 158.28
• Beilstein: 1719638
• Reaxy-Rn: 1719638

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

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

Candida albicans (78123 Activities)

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

norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Índice de refracción: 1.436
• Punto de inflamación (°F): 206.6 °F
• Punto de inflamación (°C): 97 °C
• Punto de ebullición (°C): 98-99°C
• Peso molecular: 158.280 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 158.167 Da
• Monoisotopic Mass: 158.167 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 78.900
• 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

Referencias

1. Fei Song, Puyou Jia, Haoyu Xia, Meng Zhang, Lihong Hu, Yonghong Zhou.  (2019)  Rosin-derived poly(vinyl chloride) plasticizer: Synthesis, structure, and properties.  JOURNAL OF VINYL & ADDITIVE TECHNOLOGY,  26  (2): (180-186).  [PMID:] [10.1002/vnl.21731]