Cas no 53594-71-1 (Pentanedioic acid, mono(1-methylethyl) ester)
53594-71-1 structure
Product Name:Pentanedioic acid, mono(1-methylethyl) ester
CAS No:53594-71-1
MF:C8H13O4
MW:173.186423063278
CID:356896
PubChem ID:71365143
Update Time:2025-04-19
Pentanedioic acid, mono(1-methylethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanedioic acid, mono(1-methylethyl) ester
- 5-oxo-5-propan-2-yloxypentanoate
- 5-Oxo-5-[(propan-2-yl)oxy]pentanoate
- DTXSID60788574
- 53594-71-1
-
- Inchi： 1S/C8H14O4/c1-6(2)12-8(11)5-3-4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1
- InChI Key： WLLKMXDVHBTBDU-UHFFFAOYSA-M
- SMILES： O(C(CCCC(=O)[O-])=O)C(C)C
Computed Properties
- Exact Mass: 173.08139
- Monoisotopic Mass: 173.08138389g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 157
- 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: 1.4
- Topological Polar Surface Area: 66.4?2
Experimental Properties
- PSA: 66.43
Pentanedioic acid, mono(1-methylethyl) ester Related Literature
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
53594-71-1 (Pentanedioic acid, mono(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))
- 123-29-5(Ethyl nonanoate)
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