Bempedoic acid

C₁₉H₃₆O₅CAS 738606-46-7344.49 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₉H₃₆O₅
Molar mass: 344.49 g/mol
Exact mass: 344.2563 Da
logP: 4.47Crippen estimate
Polar surface area: 94.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 14

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H360D May damage the unborn child33.3% of notifiers
H361d Suspected of damaging the unborn child33.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P319, P330, P337+P317, P405, P501

Identifiers

CAS number

738606-46-7

SMILES

CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O

InChIKey

HYHMLYSLQUKXKP-UHFFFAOYSA-N

InChI

InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 2H), 4.02 (quint, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.63 (q, J = 7.0 Hz, 4H), 1.57 (t, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.16 (s, 12H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 184.7, 71.9, 40.9, 37.9, 36.7, 30.9, 24.7, 24.1, 22.0.

[M + H]+

[M + H]+ Calcd for C19H37O5 345.2636

[M + Na]+

[M + Na]+ Calcd for C19H36NaO5 367.2455

[M − H]−

[M − H]− Calcd for C19H35O5 343.2490

Elemental analysis

Anal. Calcd for C19H36O5: C, 66.25; H, 10.53.