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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
Names and Synonyms:
Octadecanedioic Acid
Octadecanedioic acid
1,16-Hexadecanedicarboxylic acid
1,18-Octadecanedioic acid
1,16-Dicarboxyhexadecane
Emerox 118
Inherent C 18
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCCC(=O)O
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)
Key Properties
Melting Point
118 °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 | 314.47 g/mol | CAS Common Chemistry |
| 314.46599999999995 g/mol | RDKit | |
| 314.24570956799994 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 |
| Molar Refractivity | 89.14360000000006 | RDKit |
