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Thapsic Acid
CAS: 505-54-4 | C16H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-54-4
Molecular Formula:
C16H30O4
Molecular Mass:
286.41 g/mol
Names and Synonyms:
Thapsic Acid
Thapsic acid
n-Tetradecane-ω,ω′-dicarboxylic acid
1,16-Hexadecanedioic acid
α,ω-Tetradecanedicarboxylic acid
NSC 15164
Hexadecanedioic acid
1,14-Tetradecanedicarboxylic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCC(=O)O
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)
Key Properties
Boiling Point
184-188 °C @ Press: 0.07 Torr
CAS Common Chemistry
Melting Point
113 °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 | 286.41 g/mol | CAS Common Chemistry |
| 286.4119999999999 g/mol | RDKit | |
| 286.21440944 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thapsic_acid | CAS Common Chemistry |
| Boiling Point | 184-188 °C @ Press: 0.07 Torr | 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 |
| Molar Refractivity | 79.90960000000005 | RDKit |
