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Petroselinic Acid
CAS: 593-39-5 | C18H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
593-39-5
Molecular Formula:
C18H34O2
Molecular Mass:
282.47 g/mol
Names and Synonyms:
Petroselinic Acid
6-Octadecenoic acid, (6Z)-
6-Octadecenoic acid, (Z)-
Petroselinic acid
(6Z)-6-Octadecenoic acid
cis-Δ6-Octadecenoic acid
cis-6-Octadecenoic acid
Δ6-cis-Octadecenoic acid
(Z)-6-Octadecenoic acid
cis-Petroselinic acid
6(Z)-Octadecenoic acid
Petroselic acid
(6Z)-Octadecenoic acid
Identifiers:
SMILES:
CCCCCCCCCCC/C=CCCCCC(=O)O
InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
Key Properties
Boiling Point
237.5 °C
CAS Common Chemistry
Melting Point
29.8 °C
CAS Common Chemistry
Density
0.87 g/cm³
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 | 282.47 g/mol | CAS Common Chemistry |
| 282.46799999999996 g/mol | RDKit | |
| 282.255880328 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8681 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Petroselinic_acid | CAS Common Chemistry |
| Boiling Point | 237.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC=CCCCCCCCCCCC | 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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- | CAS Common Chemistry |
| InChI Key | InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-N | CAS Common Chemistry |
| Melting Point | 29.8 °C | CAS Common Chemistry |
| Name | Petroselinic 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 |
| Molar Refractivity | 87.08780000000007 | RDKit |
