Erucic acid
Properties
- Molecular formula
- C22H42O2
- Molar mass
- 338.58 g/mol
- Exact mass
- 338.3185 Da
- Density
- 0.86 g/mL (at 55 °C)
- Melting point
- 33.8 °C
- Boiling point
- 265 °C (at 15 Torr)
- logP
- 7.67Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 19
Hazards
Warning
- H315 Causes skin irritation61.1% of notifiers
- H319 Causes serious eye irritation59.7% of notifiers
- H335 May cause respiratory irritation56.9% of notifiers
Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
112-86-7SMILES
CCCCCCCC/C=CCCCCCCCCCCCC(=O)OInChIKey
DPUOLQHDNGRHBS-UHFFFAOYSA-NInChI
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)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 337.3112Elemental analysis
Anal. Calcd for C22H42O2: C, 78.05; H, 12.50.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
15 names · show all
- 13-Docosenoic acid, (13Z)-
- 13-Docosenoic acid, (Z)-
- (13Z)-13-Docosenoic acid
- cis-13-Docosenoic acid
- δ13-cis-Docosenoic acid
- 13-cis-Docosenoic acid
- (Z)-13-Docosenoic acid
- 13(Z)-Docosenoic acid
- Hystrene 2290
- cis-13-Erucic acid
- (13Z)-Docosenoic acid
- Nouracid RE 07
- Jaric 22:1
- Prifrac 2990
- (Z)-Erucic acid
Reactions
Work with Erucic acid
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Elaidic acid112-79-8100 % similar
Oleic acid112-80-1100 % similar
Palmitoleic acid373-49-9100 % similar
9-Eicosenoic acid506-31-0100 % similar
Nervonic acid506-37-6100 % similar
11-Eicosenoic acid5561-99-9100 % similar
Petroselinic acid593-39-5100 % similar
Vaccenic acid693-72-1100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.