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Molecule
Thapsic Acid
CAS: 505-54-4 · C16H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-54-4
- Molecular Formula
- C16H30O4
- Molecular Mass
- 286.41 g/mol
Identifiers
CAS Registry Number
505-54-4
SMILES
O=C(O)CCCCCCCCCCCCCCC(=O)O
InChI Key
QQHJDPROMQRDLA-UHFFFAOYSA-N
InChI
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
Names and Synonyms
- Thapsic Acid Synonym
- Thapsic acid Synonym
- n-Tetradecane-ω,ω′-dicarboxylic acid Synonym
- 1,16-Hexadecanedioic acid Synonym
- α,ω-Tetradecanedicarboxylic acid Synonym
- NSC 15164 Synonym
- Hexadecanedioic acid Synonym
- 1,14-Tetradecanedicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.41 g/mol | CAS Common Chemistry |
| 286.4119999999999 g/mol | RDKit | |
| 286.412 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thapsic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | Hexadecanedioic acid | CAS Common Chemistry |
| Thapsic acid | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.6170000000000035 | RDKit |
| 4.617 | RDKit | |
| 4.73 | chempirical lib | |
| Molar Refractivity | 79.90960000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 286.21440944 g/mol | RDKit |
| Boiling Point | 184-188 °C @ 0.07 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 286.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O4.
