Cas no 256352-91-7 (Hexanedioic acid, 3-acetyl-)
Hexanedioic acid, 3-acetyl- structure
Product Name:Hexanedioic acid, 3-acetyl-
CAS No:256352-91-7
MF:C8H12O5
MW:188.177883148193
CID:1426981
PubChem ID:71350724
Update Time:2025-04-20
Hexanedioic acid, 3-acetyl- Chemical and Physical Properties
Names and Identifiers
-
- Hexanedioic acid, 3-acetyl-
- 3-acetylhexanedioic acid
- DTXSID40776515
- 256352-91-7
- ss-Acetyladipinsaure
-
- Inchi： 1S/C8H12O5/c1-5(9)6(4-8(12)13)2-3-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
- InChI Key： POLIOAJLCGOOTJ-UHFFFAOYSA-N
- SMILES： O=C(C)C(CC(=O)O)CCC(=O)O
Computed Properties
- Exact Mass: 188.06846
- Monoisotopic Mass: 188.06847348g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- Complexity: 221
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.7
- Topological Polar Surface Area: 91.7?2
Experimental Properties
- PSA: 91.67
Hexanedioic acid, 3-acetyl- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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