Cas no 25518-46-1 (1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI))

1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI) structure
25518-46-1 structure
Product Name:1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI)
CAS No:25518-46-1
MF:C11H21NO4
MW:231.28874373436
CID:270128
PubChem ID:213114
Update Time:2025-04-19

1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI)
    • Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, butyrate, D-
    • SCHEMBL288391
    • l-butyrylcarnitine
    • DTXSID60948419
    • n-Butyryl-D(+)-carnitin [German]
    • 25518-46-1
    • n-Butyryl-D(+)-carnitin
    • D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt butyrate
    • Inchi： 1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
    • InChI Key： QWYFHHGCZUCMBN-VIFPVBQESA-N
    • SMILES： O(C(CCC)=O)[C@@H](CC(=O)[O-])C[N+](C)(C)C

Computed Properties

  • Exact Mass: 231.14713
  • Monoisotopic Mass: 231.147
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 7
  • Complexity: 239
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.2
  • Topological Polar Surface Area: 66.4?2

Experimental Properties

  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • PSA: 66.43

1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (S)- (9CI) Related Literature

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