(8)-Gingerol

C₁₉H₃₀O₄CAS 23513-08-8322.45 g/mol

Open in Covalent MOL file

Alcohol Ether Ketone Phenol

Properties

Molecular formula: C₁₉H₃₀O₄
Molar mass: 322.45 g/mol
Exact mass: 322.2144 Da
logP: 4.01Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 12
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation42.6% of notifiers
H317 May cause an allergic skin reaction57.4% of notifiers
H319 Causes serious eye irritation42.6% of notifiers
H335 May cause respiratory irritation42.6% of notifiers

Aggregated from 68 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

23513-08-8

SMILES

CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1

InChIKey

BCIWKKMTBRYQJU-INIZCTEOSA-N

InChI

InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.66 (m, J = 7.7, 1.6 Hz, 1H), 6.65 (m, J = 7.7 Hz, 1H), 6.62 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 4.22 (quint, J = 7.0 Hz, 1H), 3.80 (s, 3H), 2.83 (m, J = 7.0 Hz, 2H), 2.80 (d, J = 7.0 Hz, 2H), 2.79 (m, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.63 (q, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 146.9, 138.1, 137.7, 121.5, 116.5, 114.8, 65.5, 56.0, 51.0, 45.8, 37.4, 32.5, 30.6, 30.0, 29.7, 23.8, 23.1, 14.0.

[M + H]+

[M + H]+ Calcd for C19H31O4 323.2217

[M + Na]+

[M + Na]+ Calcd for C19H30NaO4 345.2036

[M − H]−

[M − H]− Calcd for C19H29O4 321.2071

Elemental analysis

Anal. Calcd for C19H30O4: C, 70.77; H, 9.38.