N-(9-Cyclopropyl-1-oxononyl)-N-hydroxy-β-alanine
C15H27NO4
1453071-47-0 Copyright (C) 2024 ACS
 20 20  0  0  0  0  0  0  0  0999 V2000
   17.3383    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4420    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2120    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <cas.rn>
1453071-47-0

> <cas.index.name>
β-Alanine, N-(9-cyclopropyl-1-oxononyl)-N-hydroxy-

> <molecular.formula>
C15H27NO4

> <molecular.weight>
285.38

> <melting.point.experimental>
86-87 °C

> <boiling.point.predicted>
457.261±47.00 °C    Press: 760.00 Torr

> <density.predicted>
1.131±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.354±0.10    Most Acidic Temp: 25 °C

$$$$
