1,2-Pentanediol(5343-92-0) ¹³C NMR

Product Name1,2-Pentanediol

CAS 5343-92-0

Molecular FormulaC5H12O2

Molecular Weight104.15

InChIInChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3

InChIKey WCVRQHFDJLLWFE-UHFFFAOYSA-N

SmilesC(O)C(O)CCC

Request For Quotation

Mass

MS-IW-5560          
1,2-pentanediol
C5H12O2             (Mass of molecular ion:    104)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.9
      18.0       1.6
      19.0       2.8
      27.0       9.8
      28.0       2.4
      29.0      14.0
      31.0      23.6
      32.0       1.0
      33.0       1.0
      39.0       5.6
      41.0      14.0
      42.0       2.9
      43.0      49.2
      44.0       9.7
      45.0       7.7
      53.0       1.6
      55.0     100.0
      56.0       6.8
      57.0       7.4
      58.0       3.0
      60.0       2.0
      61.0      26.2
      67.0       1.0
      69.0       2.5
      71.0       1.3
      72.0      10.2
      73.0      80.2
      74.0       3.7
      87.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
1,2-pentanediol

    Assign.     Shift(ppm)

      A             4.46
      B             4.32
      C             3.67
      D     *1      3.59
      E     *1      3.40
      F     *2      1.46
      G             1.38
      J     *2      1.35
      K             0.93
     
     J(B,C)=4.2HZ

     Hz     ppm     Int.

   1782.10   4.460    176
   1777.71   4.449    101
   1729.25   4.327    203
   1725.10   4.317    200
   1468.99   3.676    113
   1466.43   3.670    115
   1466.19   3.669    115
   1443.36   3.612     74
   1441.04   3.606     89
   1440.43   3.605     89
   1438.84   3.601     93
   1436.16   3.594     76
   1432.13   3.584    100
   1429.57   3.578    116
   1427.61   3.573    115
   1367.80   3.423     83
   1366.09   3.419     73
   1363.89   3.413     90
   1359.99   3.403     89
   1356.32   3.394    128
   1352.91   3.386     78
   1348.75   3.375     64
   1344.73   3.365     55
    601.32   1.505     33
    599.24   1.500     34
    597.90   1.497     32
    594.36   1.488     79
    592.04   1.482     70
    589.23   1.475    104
    587.16   1.470     70
    584.72   1.464     70
    581.91   1.457    137
    579.35   1.450     86
    574.46   1.438     92
    572.88   1.434    132
    572.14   1.432    134
    566.77   1.419    140
    564.45   1.413    104
    558.59   1.398    259
    553.47   1.385    337
    551.39   1.380    333
    549.93   1.377    216
    548.22   1.372    276
    545.53   1.366    339
    543.82   1.361    191
    541.99   1.357    126
    540.41   1.353    144
    537.84   1.346    107
    536.87   1.344    115
    535.03   1.339     90
    532.47   1.333     64
    531.01   1.329     86
    528.08   1.322     62
    523.93   1.311     32
    377.81   0.946    561
    370.85   0.928   1000
    367.07   0.919    313
    365.23   0.914    255
    363.53   0.910    384

in CDCl3