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

CAS: 110-03-2 Cat. No.: D301090 分子式: C₈H₁₈O₂ 分子量: 146.23 Beilstein Registry Number: 1361437 EC番号: 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

概要

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

同義語

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

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• パブケム・シド: 504751550
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751550
• カノニカル・スマイル: 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
• 異性体SMILES: CC(C)(CCC(C)(C)O)O
• WGKドイツ: 3
• 分子量: 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
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water 20°C 140g/L.
• 引火点（°F）: 260.6 °F
• 引火点（°C）: 127 °C
• 沸点（°C）: 127°C/32mmHg
• 融点（°C）: 89°C
• 分子量: 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

参考文献

1. Binghua Zhou, Ying Zhou, Lujie Lai, Ziling Chen, Jiajia Li, Yunliang Jiang, Jian Liu, Zhipeng Wang, Zhigang Xue.  (2021)  Fabrication of Borate-Based Porous Polymer Electrolytes Containing Cyclic Carbonate for High-Performance Lithium Metal Batteries.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.1c01724]

2. Jinfang Zhang, Cheng Ma, Hua Hou, Xiaofeng Li, Libao Chen, Douglas G. Ivey, Weifeng Wei.  (2018)  A star-shaped solid composite electrolyte containing multifunctional moieties with enhanced electrochemical properties for all solid-state lithium batteries.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2018.01.063]

3. Cheng Zhang, Hongyi Qi, Tianxiao Chang, Yahe Wu, Jiacheng Cao, Mingsen Chen, Yanbin Huang, Wantai Yang.  (2025)  Synthesis of High-Molecular-Weight Maleic Anhydride-Based Copolymer Esters by Intermolecular Double-End Esterification with Diols.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c03038]

4. Honghui Peng, Dong Liu, Zian Wang, Libao Chen, Chunxiao Zhang, Kunyun Yan, Jialin Lin, Weifeng Wei.  (2026)  Concentration-tailored interphase engineering in solid-state polymer electrolytes for high-voltage lithium metal batteries.  Journal of Materials Chemistry A,      [PMID:] [10.1039/D5TA07509B]

5. Shu-Dan Ge, Xin Li, Min Jiang, Shi-Huan Tan, Xian-Yue Xiang, Si-Si Wang, Hai-Bo Zhao, Li Chen, Bo-Wen Liu, Yu-Zhong Wang.  (2026)  Filler-free, small-molecule-induced hydrogen-bond reconstruction enables enhanced piezoelectric performance in polyamide 11.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.179159]