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Pentadecanedioic Acid
CAS: 1460-18-0 | C15H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1460-18-0
Molecular Formula:
C15H28O4
Molecular Mass:
272.38 g/mol
Names and Synonyms:
Pentadecanedioic Acid
Pentadecanedioic acid
1,13-Tridecanedicarboxylic acid
1,15-Pentadecanedioic acid
1,13-Tridecamethylenedicarboxylic acid
ω-Carboxymyristic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
Key Properties
Melting Point
114.6 °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 | 272.38 g/mol | CAS Common Chemistry |
| 272.3849999999999 g/mol | RDKit | |
| 272.198759376 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BTZVDPWKGXMQFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.6 °C | CAS Common Chemistry |
| Name | Pentadecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.226900000000003 | RDKit |
| Molar Refractivity | 75.29260000000005 | RDKit |
