2,5-Dimethyl-2,5-hexanediol - ≥97% , CAS No.110-03-2

CAS: 110-03-2 Cat. No.: D301090 Formule: C₈H₁₈O₂ Poids moléculaire: 146.23 Beilstein Registry Number: 1361437 Numéro CE: 203-731-5

GRADE & PURITY ≥97%

Synonyms

2,5-dimethyl-2,5-hexandiol | CAS-110-03-2 | EN300-51669 | AKOS008967365 | STR04292 | 2,5-DIHYDROXY-2,5-DIMETHYLHEXANE | Q8487586 | HMS3039I04 | W-108698 | 2,5-DIMETHYL-2,5-HEXANEDIOL [HSDB] | 2,5-DIMETHYL-2,5-HEXANEDIOL | MFCD00004473 | Dimethylhexanediol

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

2,5-Dimethyl-2,5-hexanediol on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines

Specifications

Synonymes

2,5-dimethyl-2,5-hexandiol | CAS-110-03-2 | EN300-51669 | AKOS008967365 | STR04292 | 2,5-DIHYDROXY-2,5-DIMETHYLHEXANE | Q8487586 | HMS3039I04 | W-108698 | 2,5-DIMETHYL-2,5-HEXANEDIOL [HSDB] | 2,5-DIMETHYL-2,5-HEXANEDIOL | MFCD00004473 | Dimethylhexanediol

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504751550

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751550

Sourires canoniques

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

IUPAC Name

2,5-dimethylhexane-2,5-diol

InChIKey

ZWNMRZQYWRLGMM-UHFFFAOYSA-N

INCHI

1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

146.23

Beilstein

1361437

Reaxy-Rn

1361437

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1361437&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water 20°C 140g/L.
• Point d'éclair (°F): 260.6 °F
• Point d'éclair (°C): 127 °C
• Point d'ébullition (°C): 127°C/32mmHg
• Point de fusion (°C): 89°C
• Poids moléculaire: 146.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 146.131 Da
• Monoisotopic Mass: 146.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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