Back to Search
Molecule
Vaccenic Acid
CAS: 693-72-1 · C18H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 693-72-1
- Molecular Formula
- C18H34O2
- Molecular Mass
- 282.47 g/mol
Identifiers
CAS Registry Number
693-72-1
SMILES
CCCCCC/C=C/CCCCCCCCCC(=O)O
InChI Key
UWHZIFQPPBDJPM-BQYQJAHWSA-N
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
Names and Synonyms
- Vaccenic Acid Common Name
- 11-Octadecenoic acid, (11E)- Synonym
- 11-Octadecenoic acid, (E)- Synonym
- Vaccenic acid Synonym
- (11E)-11-Octadecenoic acid Synonym
- trans-11-Octadecenoic acid Synonym
- trans-Vaccenic acid Synonym
- (E)-11-Octadecenoic acid Synonym
- trans-Δ11-Octadecenoic acid Synonym
- 11-trans-Octadecenoic acid Synonym
- 11(E)-Octadecenoic acid Synonym
- (E)-Octadec-11-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.47 g/mol | CAS Common Chemistry |
| 282.4679999999999 g/mol | RDKit | |
| 282.468 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vaccenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCC=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Vaccenic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.1085000000000065 | RDKit |
| 6.1085 | RDKit | |
| 6.03 | chempirical lib | |
| Molar Refractivity | 87.08780000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 282.255880328 g/mol | RDKit |
| Boiling Point | 125 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 282.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H34O2.
