4-Ethyl-2-methyl-2-octenoic acid
Properties
- Molecular formula
- C11H20O2
- Molar mass
- 184.28 g/mol
- Exact mass
- 184.1463 Da
- logP
- 3.23Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 6
- 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.
Identifiers
CAS number
6975-97-9SMILES
CCCCC(CC)/C=C(\C)/C(=O)OInChIKey
IELNITCVUCUISP-CMDGGOBGSA-NInChI
InChI=1S/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/b9-8+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), 6.83 (d, J = 6.8 Hz, 1H), 2.30 (sext, J = 7.0 Hz, 1H), 1.71 (s, 3H), 1.37 (m, J = 7.0 Hz, 2H), 1.37 (quint, 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), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.2, 149.8, 123.3, 44.6, 34.1, 30.4, 27.5, 23.5, 17.2, 14.0, 11.9.[M + H]+
[M + H]+ Calcd for C11H21O2 185.1536[M + Na]+
[M + Na]+ Calcd for C11H20NaO2 207.1356[M − H]−
[M − H]− Calcd for C11H19O2 183.1391Elemental analysis
Anal. Calcd for C11H20O2: C, 71.70; H, 10.94.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- (E)-4-Ethyl-2-methyloct-2-enoic acid
- (E)-4-Ethyl-2-methyl-oct-2-enoic acid
- (2E)-4-Ethyl-2-methyl-2-octenoic acid
- (E)-4-Ethyl-2-methyl-oct-2-enoicacid
Reactions
Work with 4-Ethyl-2-methyl-2-octenoic acid
Similar compounds
2-Ethylhexanal123-05-746 % similar
2-Ethylhexanoic acid149-57-543 % similar
(E)-2-Methyl-2-pentenoic acid16957-70-342 % similar
2-Methylpent-2-en-1-oic acid3142-72-142 % similar
4-Ethyloctanoic acid16493-80-440 % similar
Rhodium(III) 2-ethylhexanoate20845-92-540 % similar
Zirconium 2-ethylhexanoate22464-99-940 % similar
Butylmalonic acid534-59-838 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.