HCID 10987736, compound → HCID 11746992, compound

HRID 1767444Notes

Reaction equation

HRID 1767444 reaction equation
[CH3:1][CH:2]1[C:10]2[CH:9]=[C:8]3[O:11][CH2:12][C:13](=[O:16])[CH2:14][O:15][C:7]3=[CH:6][C:5]=2[CH2:4][CH2:3]1.[CH3:17][CH:18](C)CCC1C=CC2OCC(=O)COC=2C=1>>[CH2:4]([C:5]1[CH:10]=[CH:9][C:8]2[O:11][CH2:12][C:13](=[O:16])[CH2:14][O:15][C:7]=2[CH:6]=1)[CH2:3][CH2:2][CH2:1][CH2:17][CH3:18]

Participants

3

Reactant 2

HCID 10987736HCID 10987736, compoundHCID 110643492H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-

Product 1

HCID 11746992HCID 11746992, compound

Procedure

Odor: Marine, aquatic. -IR (film): ν=1502/1435/1580 cm−1 (ν C═C, Ar), 1265/1304/1201 cm−1 (ν ring), 1051 cm−1 (ν C—O—C), 1741 cm−1 (ν C═O). -1H-NMR (CDCl3): δ=0.88 (t, J=6.8 Hz, 3H, 6′-H2), 1.27-1.35 (m, 6H, 3′-H2-5′-H2), 1.57 (br. quint, J=8.0 Hz, 2H, 2′-H2), 2.51 (t, J=7.8 Hz, 2H, 1′-H2), 4.68 (d, J=8.0 Hz, 4H, 2-, 4-H2), 6.77 (dd, J=8.0, 4.0 Hz, 1H, 8-H), 6.81 (d, J=4.0 Hz, 1H, 6-H), 6.90 (d, J=8.0 Hz, 1H, 9-H). -13C-NMR (CDCl3): δ=13.96 (q, C-6′), 22.46 (t, C-5′), 28.77 (t, C-3′), 31.19/31.56 (2t,C-2′,-4′), 34.89 (t, C-1′), 75.35/75.63 (2t, C-2,-4), 120.31/120.47 (2d, C-6,-9), 123.50 (d, C-8), 138.85 (s, C-7), 146.03/147.83 (2s, C-5a,-9a), 204.73 (s, C-3). -MS (EI): m/z (%) =77 (16)[C8H6+], 91 (9) [C7H7+], 135 (9) [M+-C5H11—C2H2O], 149 (21) [M+-C5H11—CO], 177 (100) [M30 -C5H11], 191 (2) [M+-C4H9], 205 (3) [M+-C3H7], 248 (43) [M+].

Sources & evidence

ORD record
ord-e09b929d53d7493b9147cebbfbb0fcab
Source dataset
uspto-grants-2007_06
Patent number
US07235519B2

Reaction notes

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