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Molecule
Brassylic Acid
CAS: 505-52-2 · C13H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 505-52-2
- Molecular Formula
- C13H24O4
- Molecular Mass
- 244.33 g/mol
Identifiers
CAS Registry Number
505-52-2
SMILES
O=C(O)CCCCCCCCCCCC(=O)O
InChI Key
DXNCZXXFRKPEPY-UHFFFAOYSA-N
InChI
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
Names and Synonyms
- Brassylic Acid Synonym
- Tridecanedioic acid Synonym
- Brassylic acid Synonym
- 1,13-Tridecanedioic acid Synonym
- 1,11-Undecanedicarboxylic acid Synonym
- α,ω-Tridecanedioic acid Synonym
- NSC 9498 Synonym
- ω-Carboxylauric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.33 g/mol | CAS Common Chemistry |
| 244.33099999999993 g/mol | RDKit | |
| 244.331 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brassylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DXNCZXXFRKPEPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | Tridecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.4467000000000017 | RDKit |
| 3.4467 | RDKit | |
| 3.56 | chempirical lib | |
| Molar Refractivity | 66.05860000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 244.167459248 g/mol | RDKit |
| Boiling Point | 215-217 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 244.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O4.
