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Molecule
Octadecanedioic Acid
CAS: 871-70-5 · C18H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871-70-5
- Molecular Formula
- C18H34O4
- Molecular Mass
- 314.47 g/mol
Identifiers
CAS Registry Number
871-70-5
SMILES
O=C(O)CCCCCCCCCCCCCCCCC(=O)O
InChI Key
BNJOQKFENDDGSC-UHFFFAOYSA-N
InChI
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
Names and Synonyms
- Octadecanedioic Acid Common Name
- Octadecanedioic acid Synonym
- 1,16-Hexadecanedicarboxylic acid Synonym
- 1,18-Octadecanedioic acid Synonym
- 1,16-Dicarboxyhexadecane Synonym
- Emerox 118 Synonym
- Inherent C 18 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.47 g/mol | CAS Common Chemistry |
| 314.46599999999995 g/mol | RDKit | |
| 314.466 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=BNJOQKFENDDGSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Octadecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 5.397200000000005 | RDKit |
| 5.3972 | RDKit | |
| 5.51 | chempirical lib | |
| Molar Refractivity | 89.14360000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 314.24570956799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 314.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H34O4.
