4-(Hydroxyphenyl)-1-heptanone(2589-72-2) IR2
Product Name4-(Hydroxyphenyl)-1-heptanone
CAS2589-72-2
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,13H,2-5H2,1H3
InChIKey YDGNMJZDWLQUTE-UHFFFAOYSA-N
SmilesC(C1=CC=C(O)C=C1)(=O)CCCCC
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MassMS-IW-8194 4'-hydroxyhexanophenone C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.9 27.0 1.1 29.0 1.0 39.0 3.3 41.0 1.2 43.0 1.0 55.0 1.5 65.0 7.4 93.0 11.9 94.0 1.7 121.0 100.0 122.0 7.9 123.0 1.0 136.0 72.0 137.0 6.5 149.0 6.3 192.0 7.4 193.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O2 0.033 g : 0.5 ml CDCl3 4'-hydroxyhexanophenone 
Assign. Shift(ppm)
A 8.08 B 7.919 C 6.966 D 2.939 E 1.734 F 1.35 G 0.887
Hz ppm Int.3228.76 8.079 746 3172.24 7.938 99 3169.43 7.931 820 3167.48 7.926 235 3162.72 7.914 272 3160.77 7.909 853 3157.84 7.902 91 2791.26 6.985 106 2788.57 6.978 867 2786.62 6.973 240 2781.74 6.961 266 2779.79 6.956 828 2776.98 6.949 86 1182.25 2.959 457 1174.93 2.940 635 1171.88 2.933 88 1167.24 2.921 508 707.64 1.771 50 702.64 1.759 85 700.07 1.752 176 697.51 1.746 120 692.63 1.734 254 687.87 1.722 138 685.30 1.715 194 680.66 1.704 54 677.98 1.697 69 555.79 1.391 30 553.83 1.386 32 550.42 1.378 84 547.49 1.370 262 544.07 1.362 327 543.21 1.360 336 540.41 1.353 813 536.87 1.344 499 533.08 1.334 546 526.73 1.318 85 366.46 0.917 34 361.69 0.906 401 359.01 0.899 211 354.61 0.888 1000 352.17 0.882 321 350.10 0.877 208 347.53 0.870 316
in CDCl3
KBr disc
nujol mull
