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Heptadecanedioic Acid
CAS: 2424-90-0 | C17H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2424-90-0
Molecular Formula:
C17H32O4
Molecular Mass:
300.44 g/mol
Names and Synonyms:
Heptadecanedioic Acid
Heptadecanedioic acid
1,15-Pentadecanedicarboxylic acid
1,17-Heptadecanedioic acid
Pentadecanedicarboxylic acid
ω-Carboxypalmitic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
Key Properties
Boiling Point
170-190 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
116-117 °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 | 300.44 g/mol | CAS Common Chemistry |
| 300.4389999999999 g/mol | RDKit | |
| 300.230059504 g/mol | RDKit | |
| Boiling Point | 170-190 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QCNWZROVPSVEJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | Heptadecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 5.007100000000005 | RDKit |
| Molar Refractivity | 84.52660000000006 | RDKit |
