Acetaldehyde diethyl acetal - for synthesis , CAS No.105-57-7

CAS: 105-57-7 Cat. No.: A431326 Molecular Weight: 118.17 Beilstein Registry Number: 1098310 EC Number: 203-310-6

GRADE & PURITY for Synthesis

Synonyms

ACETAL [HSDB] | Delrin 500T | F8880-7267 | Acetaal | Acetale [Italian] | Ethylene diethyl ether | MFCD00009243 | Acetal [UN1088] [Flammable liquid] | CAS-105-57-7 | Ethylidene diethyl ether | J-803005 | Acetaal [Dutch] | D0455 | Delrin 507 | 1,1-Dietossi

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

ACETAL [HSDB] | Delrin 500T | F8880-7267 | Acetaal | Acetale [Italian] | Ethylene diethyl ether | MFCD00009243 | Acetal [UN1088] [Flammable liquid] | CAS-105-57-7 | Ethylidene diethyl ether | J-803005 | Acetaal [Dutch] | D0455 | Delrin 507 | 1, 1-Dietossi

Specifications & Purity

for synthesis

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

for Synthesis

Names and Identifiers

• Canonical Smiles: CCOC(C)OCC
• IUPAC Name: 1,1-diethoxyethane
• InChIKey: DHKHKXVYLBGOIT-UHFFFAOYSA-N
• INCHI: 1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
• Isomeric SMILES: CCOC(C)OCC
• WGK Germany: 2
• RTECS: AB2800000
• UN Number: 1088
• Packing Group: II
• Molecular Weight: 118.17
• Beilstein: 1098310
• Reaxy-Rn: 1098310
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098310&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 46g/L
• Refractive Index: 1.3834
• Flash Point(°F): -5.8 °F
• Flash Point(°C): -21 °C
• Boil Point(°C): 102.7°C
• Melt Point(°C): -100°C
• Molecular Weight: 118.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 118.099 Da
• Monoisotopic Mass: 118.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 39.800
• 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. Xin-He Duan, Yi Li, Hong-Wei Li, Yuqing Wu.  (2023)  Accurate ethanol determination in Chinese Baijiu based on red-emitted carbon quantum dots (CQDs) and a simple pH correction.  FOOD CHEMISTRY,      [PMID:37429243] [10.1016/j.foodchem.2023.136733]

2. Wenxia Tian, Xiaofang Liu, Jia Zheng, Yi Ma, Huibo Luo, Xiaogang Luo, Changjun Hou, Danqun Huo.  (2023)  Array-based sensing and discrimination of segmented Baijiu using organic molecules-regulated PEI@Ag NPs@Ln as fluorescent probes.  FOOD CHEMISTRY,      [PMID:36917907] [10.1016/j.foodchem.2023.135888]

3. Jialin Xu, Kuo Zhou, Jinxia Fu, Zaiming Tan, Linlin Qin, Peigao Duan, Yongjun Xu, Shimin Kang.  (2022)  Near-zero-waste hydrogenolysis of poly(lactic acid) to biofuel.  FUEL,      [PMID:] [10.1016/j.fuel.2022.126609]

4. Hongbing Wang, Yao Xiang, Mingming Guo, Jiana Su, Gongying Wang, Wei Cui, Zhiyong Deng.  (2020)  Synthesis of Diethyl Carbonate in Liquid Phase Oxidative Carbonylation over Activated Carbon-Supported Chloride-Free Cu-Based Catalysts.  ENERGY & FUELS,      [PMID:] [10.1021/acs.energyfuels.0c00528]

5. Wenda Hu, Yan Wan, Lili Zhu, Xiaojie Cheng, Shaolong Wan, Jingdong Lin, Yong Wang.  (2017)  A Strategy for the Simultaneous Synthesis of Methallyl Alcohol and Diethyl Acetal with Sn-β.  ChemSusChem,  10  (23): (4715-4724).  [PMID:28926196] [10.1002/cssc.201701435]

6. Baoqing Bai, Lanqi Zhang, Ying Zhang, Bin Feng, Tao Bo, Jinhua Zhang, Sanhong Fan, Yukun Yang.  (2024)  Comparative analysis of flavor characteristics of two rounds of Qingxiangxing Baijiu by GC×GC-TOFMS, HS-GC-IMS, GC-E-nose and E-tongue.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2024.105789]

7. Xueli Yang, Renyuan Chen, Junhai Wu, Fangqiang Yu, Fengmei Liao, Xiaobo Li, Ye Wang, Cheng Zhao, Hanren Zhang, Xinying Wu.  (2025)  Identification of key differential compounds in different quality grades of base liquor during the production of Jiang-flavored baijiu.  Food Chemistry-X,      [PMID:40115495] [10.1016/j.fochx.2025.102331]

8. Feng Lijuan, Yu Shuping, Jin Weimei, Xiao Changyan, Qiao Yan, Yang Guangfeng.  (2024)  The role of hydroponic solution of Ulva fasciata in modulating the antibiotic resistance of Vibrio alginolyticus.  JOURNAL OF APPLIED MICROBIOLOGY,      [PMID:39533112] [10.1093/jambio/lxae281]

9. Jingnan Lu, Lizhang Wu, Ran Wang, Xingguang Chen, Kezhou Cai, Baocai Xu.  (2025)  Dual antioxidant delivery based on liposome sustained release system: Molecular mechanisms for inhibiting lipid oxidation and benzo[a]pyrene formation in Chinese sausage.  FOOD CHEMISTRY,      [PMID:40886538] [10.1016/j.foodchem.2025.146060]

10. Jiacheng Li, Cong Li, Xueli Chen, Xianyan Liao, Hui Zhou, Baocai Xu, Li Zhang, Liming Jiang.  (2025)  Characteristic aroma changes during the sauce-flavoured black pork processing based on HS-SPME-GC-O-MS and aroma recombination/omission experiments of the final product.  FOOD RESEARCH INTERNATIONAL,      [PMID:41606840] [10.1016/j.foodres.2025.117225]

11. Wei Dai, Wenjun Tan, Xuepeng Chen, Jilei Wang, Yougui Yu, Qing Zheng.  (2025)  Why aging matters: Acetaldehyde-acetal interconversion in Baijiu.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108222]

12. Haixin Wang, Tao Shen, Yiming Wang, Zongxiang Lv, Yu Liu, Juan Wu, Tai Li, Shui Wang, Yanguo Shang.  (2025)  Discovery of Novel N-[(dimethylamino)methylene]thiourea (TUFA)-Functionalized Lignin for Efficient Cr(VI) Removal from Wastewater.  Toxics,  13  (9): (759).  [PMID:41012380] [10.3390/toxics13090759]

13. Yujia Ou, Binhui Zhou, Yesong Wang, Tao Hong, Zedong Jiang, Hui Ni, Mingjing Zheng.  (2025)  Temperature-controlled steam explosion modulates structural and functional characteristics of Porphyra haitanensis dietary fiber.  FOOD CHEMISTRY,      [PMID:41401481] [10.1016/j.foodchem.2025.147398]

14. Yanjia Liu, Tingting Bai, Daohong Wu, Maojun Yao.  (2025)  Elucidating the aging mechanism of Fuyu-flavor Baijiu mediated by metal ions via GC–MS, spectroscopy, electrochemistry, and SEM-EDS.  FOOD CHEMISTRY,      [PMID:41435540] [10.1016/j.foodchem.2025.147641]

15. Chaoqiang Tan, Zeyu Shen, Shichao Zhang, Zhijun Wu, Shengnan He, Hongge Pan, Hao Cheng, Yingying Lu.  (2025)  Methylation Design on Weakly Solvating Ethers for Wide-Temperature Li–SPAN Battery.  ADVANCED FUNCTIONAL MATERIALS,  35  (44): (2509658).  [PMID:] [10.1002/adfm.202509658]