Cas no 4431-51-0 (Hexanoic acid,2-(aminocarbonyl)-)
4431-51-0 structure
Product Name:Hexanoic acid,2-(aminocarbonyl)-
CAS No:4431-51-0
MF:C7H13NO3
MW:159.183022260666
CID:325402
PubChem ID:21953508
Update Time:2025-04-19
Hexanoic acid,2-(aminocarbonyl)- Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid,2-(aminocarbonyl)-
- Butylmalonamic acid
- Hexanoic acid, 2-carbamoyl-
- Malonamicacid, 2-butyl- (8CI)
- 4431-51-0
- 2-CARBAMOYLHEXANOIC ACID
- AT39161
- SCHEMBL1303673
- SY352451
- MFCD20640921
-
- Inchi： 1S/C7H13NO3/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H2,8,9)(H,10,11)
- InChI Key： USQLFLIKXFHSBZ-UHFFFAOYSA-N
- SMILES： OC(C(C(N)=O)CCCC)=O
Computed Properties
- Exact Mass: 159.08959
- Monoisotopic Mass: 159.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 5
- Complexity: 156
- 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
- Topological Polar Surface Area: 80.4A^2
- XLogP3: 0.8
Experimental Properties
- PSA: 80.39
Hexanoic acid,2-(aminocarbonyl)- Related Literature
-
Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
-
Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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