Cas no 135425-66-0 (6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one)
135425-66-0 structure
Product Name:6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one
CAS No:135425-66-0
MF:C9H14O3
MW:170.205663204193
CID:2902043
PubChem ID:15062832
Update Time:2025-04-21
6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one Chemical and Physical Properties
Names and Identifiers
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- 135425-66-0
- DB-108099
- SCHEMBL16148400
- 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one
- BLPJBNPHCHJXJN-UHFFFAOYSA-N
- 6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one
-
- Inchi： 1S/C9H14O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H2,1-4H3
- InChI Key： BLPJBNPHCHJXJN-UHFFFAOYSA-N
- SMILES： O1C(CC)=C(C)C(=O)OC1(C)C
Computed Properties
- Exact Mass: 170.094294304Da
- Monoisotopic Mass: 170.094294304Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 238
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 35.5?2
6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Veluru Jagadeesh babu,Sesha Vempati RSC Adv., 2015,5, 66367-66375
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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