Cas no 58447-70-4 (diethyl methyl(2-methylpropyl)propanedioate)
58447-70-4 structure
Product Name:diethyl methyl(2-methylpropyl)propanedioate
CAS No:58447-70-4
MF:C12H22O4
MW:230.300684452057
CID:1610660
PubChem ID:42752
Update Time:2025-04-21
diethyl methyl(2-methylpropyl)propanedioate Chemical and Physical Properties
Names and Identifiers
-
- diethyl methyl(2-methylpropyl)propanedioate
- diethyl 2-methyl-2-(2-methylpropyl)propanedioate
- SCHEMBL4426319
- DTXSID90207147
- 58447-70-4
-
- Inchi： 1S/C12H22O4/c1-6-15-10(13)12(5,8-9(3)4)11(14)16-7-2/h9H,6-8H2,1-5H3
- InChI Key： XFWVBNMJPCASCV-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)OCC)(C)CC(C)C)=O
Computed Properties
- Exact Mass: 230.15186
- Monoisotopic Mass: 230.15180918g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 8
- Complexity: 227
- 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: 3
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
diethyl methyl(2-methylpropyl)propanedioate Related Literature
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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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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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