Brassidic acid

C₂₂H₄₂O₂CAS 506-33-2338.58 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₂₂H₄₂O₂
Molar mass: 338.58 g/mol
Exact mass: 338.3185 Da
Melting point: 60 °C
logP: 7.67Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 19
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

506-33-2

SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O

InChIKey

DPUOLQHDNGRHBS-MDZDMXLPSA-N

InChI

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+

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, 1H), 5.48 (m, J = 16.8, 6.8 Hz, 1H), 5.48 (m, J = 16.8, 6.8 Hz, 1H), 2.38 (t, J = 7.0 Hz, 2H), 2.04 (q, J = 6.9 Hz, 2H), 2.04 (q, J = 6.9 Hz, 2H), 1.57 (quint, J = 7.0 Hz, 2H), 1.37 (m, J = 7.0 Hz, 2H), 1.37 (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), 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), 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 180.3, 130.7, 130.7, 34.1, 33.5, 33.5, 32.5, 30.4, 30.4, 30.4, 30.4, 30.3, 30.3, 30.3, 30.0, 30.0, 30.0, 30.0, 29.7, 25.1, 23.1, 14.0.

[M + H]+

[M + H]+ Calcd for C22H43O2 339.3258

[M + Na]+

[M + Na]+ Calcd for C22H42NaO2 361.3077

[M − H]−

[M − H]− Calcd for C22H41O2 337.3112

Elemental analysis

Anal. Calcd for C22H42O2: C, 78.05; H, 12.50.