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Molecule
Alpha-Linolenic Acid
CAS: 463-40-1 · C18H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 463-40-1
- Molecular Formula
- C18H30O2
- Molecular Mass
- 278.44 g/mol
Identifiers
CAS Registry Number
463-40-1
SMILES
CC/C=CC/C=CC/C=CCCCCCCCC(=O)O
InChI Key
DTOSIQBPPRVQHS-PDBXOOCHSA-N
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Names and Synonyms
- Alpha-Linolenic Acid Common Name
- 9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)- Synonym
- Linolenic acid Synonym
- 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- Synonym
- (9Z,12Z,15Z)-9,12,15-Octadecatrienoic acid Synonym
- all-cis-9,12,15-Octadecatrienoic acid Synonym
- α-Linolenic acid Synonym
- cis,cis,cis-9,12,15-Octadecatrienoic acid Synonym
- cis-9,cis-12,cis-15-Octadecatrienoic acid Synonym
- cis-Δ9,12,15-Octadecatrienoic acid Synonym
- 9,12,15-all-cis-Octadecatrienoic acid Synonym
- 9-cis,12-cis,15-cis-Octadecatrienoic acid Synonym
- (Z,Z,Z)-Octadeca-9,12,15-trienoic acid Synonym
- (all-Z)-9,12,15-Octadecatrienoic acid Synonym
- 9Z,12Z,15Z-Octadecatrienoic acid Synonym
- alpha-Linolenic acid Synonym
- 18:3n-3 Synonym
- BRD-K33396764 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.44 g/mol | CAS Common Chemistry |
| 278.4359999999999 g/mol | RDKit | |
| 278.436 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9157 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Linolenic_acid | CAS Common Chemistry |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- | CAS Common Chemistry |
| InChI Key | InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N | CAS Common Chemistry |
| Melting Point | -16.5 °C | CAS Common Chemistry |
| Name | Linolenic acid | CAS Common Chemistry |
| alpha-Linolenic acid | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.660500000000005 | RDKit |
| 5.6605 | RDKit | |
| 5.32 | chempirical lib | |
| Molar Refractivity | 86.89980000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 278.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 278.44 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H30O2.
