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Molecule
Pentadecanedioic Acid
CAS: 1460-18-0 · C15H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1460-18-0
- Molecular Formula
- C15H28O4
- Molecular Mass
- 272.38 g/mol
Identifiers
CAS Registry Number
1460-18-0
SMILES
O=C(O)CCCCCCCCCCCCCC(=O)O
InChI Key
BTZVDPWKGXMQFW-UHFFFAOYSA-N
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)
Names and Synonyms
- Pentadecanedioic Acid Common Name
- Pentadecanedioic acid Synonym
- 1,13-Tridecanedicarboxylic acid Synonym
- 1,15-Pentadecanedioic acid Synonym
- 1,13-Tridecamethylenedicarboxylic acid Synonym
- ω-Carboxymyristic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.38 g/mol | CAS Common Chemistry |
| 272.3849999999999 g/mol | RDKit | |
| 272.385 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 |
| 4.2269 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 75.29260000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 272.198759376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 272.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H28O4.
