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11-Eicosenoic Acid
CAS: 5561-99-9 | C20H38O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5561-99-9
Molecular Formula:
C20H38O2
Molecular Mass:
310.52 g/mol
Names and Synonyms:
11-Eicosenoic Acid
11-Eicosenoic acid, (11Z)-
11-Eicosenoic acid, (Z)-
(11Z)-11-Eicosenoic acid
cis-Δ11-Eicosenoic acid
cis-11-Eicosenoic acid
Gondoic acid
(Z)-11-Eicosenoic acid
11-cis-Eicosenoic acid
11Z-Eicosenoic acid
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCCCC(=O)O
InChI:
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
Key Properties
Melting Point
23.5-24 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.52 g/mol | CAS Common Chemistry |
| 310.522 g/mol | RDKit | |
| 310.287180456 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/11-Eicosenoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- | CAS Common Chemistry |
| InChI Key | InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N | CAS Common Chemistry |
| Melting Point | 23.5-24 °C | CAS Common Chemistry |
| Name | cis-11-Eicosenoic acid | CAS Common Chemistry |
| 11-Eicosenoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.888700000000007 | RDKit |
| Molar Refractivity | 96.32180000000008 | RDKit |
