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2-Hexadecylpropanedioic Acid
CAS: 4371-64-6 | C19H36O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4371-64-6
Molecular Formula:
C19H36O4
Molecular Mass:
328.49 g/mol
Names and Synonyms:
2-Hexadecylpropanedioic Acid
Propanedioic acid, 2-hexadecyl-
Malonic acid, hexadecyl-
Propanedioic acid, hexadecyl-
2-Hexadecylpropanedioic acid
1,1-Heptadecanedicarboxylic acid
Hexadecylmalonic acid
2-Hexadecylmalonic acid
NSC 74095
Hexadecyl propanedioic acid
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChI:
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23)
Key Properties
Melting Point
119 °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 | 328.49 g/mol | CAS Common Chemistry |
| 328.493 g/mol | RDKit | |
| 328.26135963199994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=MVDKKZZVTWHVMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2-Hexadecylpropanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 5.643200000000005 | RDKit |
| Molar Refractivity | 93.69060000000007 | RDKit |
