Cas no 52221-06-4 (Hexanedioic acid,1-(1-methylethyl) ester)
52221-06-4 structure
Product Name:Hexanedioic acid,1-(1-methylethyl) ester
CAS No:52221-06-4
MF:C9H16O4
MW:188.220943450928
CID:371257
PubChem ID:104126
Update Time:2025-04-19
Hexanedioic acid,1-(1-methylethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanedioic acid,1-(1-methylethyl) ester
- 6-oxo-6-propan-2-yloxyhexanoic acid
- isopropyl hydrogen adipate
- 6-oxo-6-(propan-2-yloxy)hexanoic acid
- AI3-06610
- Hexanedioic acid, mono(1-methylethyl) ester
- DTXSID10200271
- NS00032457
- EINECS 257-751-4
- SCHEMBL58343
- 52221-06-4
-
- Inchi： 1S/C9H16O4/c1-7(2)13-9(12)6-4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
- InChI Key： BRPCDOLEVHTTRE-UHFFFAOYSA-N
- SMILES： O(C(CCCCC(=O)O)=O)C(C)C
Computed Properties
- Exact Mass: 188.10488
- Monoisotopic Mass: 188.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 7
- Complexity: 175
- 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
- Topological Polar Surface Area: 63.6?2
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 1.1
Experimental Properties
- PSA: 63.6
Hexanedioic acid,1-(1-methylethyl) ester Related Literature
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
52221-06-4 (Hexanedioic acid,1-(1-methylethyl) ester) Related Products
- 108-29-2(gamma-Valerolactone)
- 110-38-3(Ethyl decanoate)
- 104-50-7(4-Octanolide)
- 104-67-6(4-Undecanolide)
- 106-32-1(Ethyl n-Caprylate)
- 104-61-0(rac-γ-Nonanolactone)
- 106-02-5(ω-Pentadecalactone)
- 106-30-9(Ethyl Heptanoate(Heptanoic Acid Ethyl Ester))
- 106-33-2(Ethyl Laurate(Ethyl Dodecanoate))
- 109-43-3(dibutyl sebacate)
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