2,5-Dimethyl-2,5-hexanediol - ≥99% , CAS No.110-03-2

CAS: 110-03-2 Cat. No.: D102198 Molecular Weight: 146.23 Beilstein Registry Number: 1361437 EC Number: 203-731-5

GRADE & PURITY ≥99%

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

Overview

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

application：

It is used as an intermediate in the preparation of 2.5-Dimethyl-2.5-bis(tertbutyl-peroxy)hexane to produce polyethylene copolymers and polyethylene rubbers. It is also used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.

Specifications

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

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180659
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(CCC(C)(C)O)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water 20°C 140g/L.
• Flash Point(°F): 260.6 °F
• Flash Point(°C): 127 °C
• Boil Point(°C): 127°C/32mmHg
• Melt Point(°C): 89°C
• Molecular Weight: 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

References

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]