3,5-Dimethyl-3-hexanol - ≥98% , CAS No.4209-91-0

CAS: 4209-91-0 Cat. No.: D155898 Summenformel: C₈H₁₈O Molekulargewicht: 130.23 Beilstein Registry Number: 1(4)1791 EG-Nummer: 224-136-7

GRADE & PURITY ≥98%

Synonyms

NSC 95422 | 3,5-Dimethyl-3-hexanol | D1971 | 3-Hexanol, 3,5-dimethyl- | DTXSID10871288 | EINECS 224-136-7 | AKOS009157077 | MFCD00021823 | 3-Hexanol, 3,5-dimethyl-, (.+/-.)- | SCHEMBL543718 | INMGJWCKWKKMPN-UHFFFAOYSA-N | SY048950 | 3,5-Dimethylhexan-3-ol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NSC 95422 | 3,5-Dimethyl-3-hexanol | D1971 | 3-Hexanol, 3,5-dimethyl- | DTXSID10871288 | EINECS 224-136-7 | AKOS009157077 | MFCD00021823 | 3-Hexanol, 3,5-dimethyl-, (.+/-.)- | SCHEMBL543718 | INMGJWCKWKKMPN-UHFFFAOYSA-N | SY048950 | 3,5-Dimethylhexan-3-ol

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCC(C)(CC(C)C)O

IUPAC Name

3,5-dimethylhexan-3-ol

InChIKey

INMGJWCKWKKMPN-UHFFFAOYSA-N

INCHI

1S/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3

Isomere SMILES

CCC(C)(CC(C)C)O

Molekulargewicht

130.23

Beilstein

1(4)1791

Reaxy-Rn

1719265

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719265&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°C): 57 °C
• Siedepunkt (°C): 63°C/21.8mmHg
• Molekulargewicht: 130.229 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 130.136 Da
• Monoisotopic Mass: 130.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 78.600
• 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