2,2-Bis(hydroxymethyl)propionic acid(4767-03-7) MS
Product Name2,2-Bis(hydroxymethyl)propionic acid
CAS4767-03-7
Molecular FormulaC5H10O4
Molecular Weight134.13
InChIInChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
InChIKey PTBDIHRZYDMNKB-UHFFFAOYSA-N
SmilesC(O)(=O)C(CO)(C)CO
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MassMS-NW-6994 2,2-bis(hydroxymethyl)propionic acid C5H10O4 (Mass of molecular ion: 134)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.3 17.0 2.0 18.0 8.8 19.0 2.4 26.0 1.6 27.0 9.5 28.0 2.9 29.0 10.7 30.0 1.3 31.0 18.8 38.0 1.0 39.0 11.1 40.0 6.7 41.0 33.3 42.0 9.1 43.0 6.2 44.0 1.9 45.0 4.8 47.0 1.7 53.0 1.3 55.0 4.0 56.0 1.9 57.0 12.6 58.0 11.2 59.0 2.6 68.0 13.6 69.0 13.9 70.0 3.3 71.0 4.8 72.0 3.1 83.0 2.0 85.0 13.6 86.0 100.0 87.0 11.3 88.0 2.4 98.0 5.4 103.0 2.3 104.0 21.3 105.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H10 O4 0.040 g : 0.5 ml DMSO-d6 2,2-bis(hydroxymethyl)propionic acid 
Assign. Shift(ppm)
A *1 3.464 B *1 3.429 C 1.007
Hz ppm Int.1392.09 3.484 163 1381.84 3.458 457 1373.41 3.437 448 1363.04 3.411 166 402.59 1.008 1000
in DMSO-d6
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
