2-Ethyl-1,3-hexanediol - ≥98%, mixture of isomers , CAS No.94-96-2

CAS: 94-96-2 Cat. No.: E106163 Molecular Weight: 146.23 Beilstein Registry Number: 1735324 EC Number: 202-377-9

GRADE & PURITY ≥98%, mixture of isomers

Synonyms

ETHOHEXADIOL [MART.] | 2-ethyl-1,3-hexane diol | NCGC00256943-01 | Tox21_303253 | Ethohexadiol [USP] | FT-0612228 | 2-ethyl-hexane-1,3-diol | 2-Ethylhexane-1,3-diol | Ethyl hexylene glycol | MFCD00004578 | EINECS 202-377-9 | ETHOHEXADIOL [WHO-DD] | DTXSID

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

ETHOHEXADIOL [MART.] | 2-ethyl-1,3-hexane diol | NCGC00256943-01 | Tox21_303253 | Ethohexadiol [USP] | FT-0612228 | 2-ethyl-hexane-1,3-diol | 2-Ethylhexane-1,3-diol | Ethyl hexylene glycol | MFCD00004578 | EINECS 202-377-9 | ETHOHEXADIOL [WHO-DD] | DTXSID

Specifications & Purity

≥98%, mixture of isomers

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751269
• Canonical Smiles: CCCC(C(CC)CO)O
• IUPAC Name: 2-ethylhexane-1,3-diol
• InChIKey: RWLALWYNXFYRGW-UHFFFAOYSA-N
• INCHI: 1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
• Isomeric SMILES: CCCC(C(CC)CO)O
• WGK Germany: 1
• RTECS: MO2625000
• Molecular Weight: 146.23
• Beilstein: 1735324
• Reaxy-Rn: 1735324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1735324&ln=

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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 (42g/L at 20°C). Soluble in alcohol and ether.
• Sensitivity: Hygroscopic.
• Refractive Index: 1.453
• Flash Point(°F): 248 °F
• Flash Point(°C): 136℃
• Boil Point(°C): 243°C
• Melt Point(°C): ＜-40°C
• Molecular Weight: 146.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• 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: 73.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Hao-Xiang Gao, Jie Yu, Nan Chen, Wei-Cai Zeng.  (2020)  Effects and mechanism of tea polyphenols on the quality of oil during frying process.  JOURNAL OF FOOD SCIENCE,  85  (11): (3786-3796).  [PMID:32990338] [10.1111/1750-3841.15470]

2. Zhihao Niu, Yimin Wang, Xin Wang, Dexian Yin, Tao Shou, Pengfei Cao, Xiuying Zhao, Shikai Hu, Liqun Zhang.  (2024)  Investigating the Effect of Chain Extender on the Phase Separation and Mechanical Properties of Polybutadiene-Based Polyurethane.  MACROMOLECULAR RAPID COMMUNICATIONS,  45  (19): (2400259).  [PMID:39122477] [10.1002/marc.202400259]

3. Jia Li, Guoquan Zhang, Mingzhi Luo, Gaomiao Li, Jun He.  (2024)  Separation and utilization of lithium, magnesium, and boron resources from salt lakes through Ionic liquid extraction and CO2 mineralization.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.130444]

4. Kaiyuan Jiang, Zehong Huang, Jingwen Yan, Lianqi Han, Yongxin Yao, Yuan Peng, Yongjian Xie, Dayu Zhang, Chengyuan Pan.  (2026)  Evaluation of the Mechanical Properties, Microstructure and Biological Resistance of Six Species of Wood Treated with Tannin-Boron Preservative.  Forests,  17  (2):   [PMID:] [10.3390/f17020241]