Cas no 72297-49-5 (b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctyl)-)
72297-49-5 structure
Product Name:b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctyl)-
CAS No:72297-49-5
MF:C14H25NO5
MW:287.352004766464
CID:569950
PubChem ID:44146343
Update Time:2025-04-19
b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctyl)- Chemical and Physical Properties
Names and Identifiers
-
- b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctyl)-
- 3-[2-carboxyethyl(octanoyl)amino]propanoic acid
- N-(2-carboxyethyl)-N-(1-oxooctyl)-beta-alanine
- 3-(2-carboxyethyl-octanoyl-amino)propanoic acid
- EINECS 276-574-3
- DTXSID40222623
- 72297-49-5
- NS00037359
- SCHEMBL8065184
-
- Inchi： 1S/C14H25NO5/c1-2-3-4-5-6-7-12(16)15(10-8-13(17)18)11-9-14(19)20/h2-11H2,1H3,(H,17,18)(H,19,20)
- InChI Key： VDMVVNIBTYGBKL-UHFFFAOYSA-N
- SMILES： O=C(CCCCCCC)N(CCC(=O)O)CCC(=O)O
Computed Properties
- Exact Mass: 287.173
- Monoisotopic Mass: 287.173
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 12
- Complexity: 299
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 1.7
- Topological Polar Surface Area: 94.9A^2
Experimental Properties
- Density: 1.134
- Boiling Point: 498.5°C at 760 mmHg
- Flash Point: 255.3°C
- Refractive Index: 1.494
b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctyl)- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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