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Molecule
Dehydroabietic Acid
CAS: 1740-19-8 · C20H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1740-19-8
- Molecular Formula
- C20H28O2
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
1740-19-8
SMILES
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChI Key
NFWKVWVWBFBAOV-MISYRCLQSA-N
InChI
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
Names and Synonyms
- Dehydroabietic Acid Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- Synonym
- Abietic acid, dehydro- Synonym
- Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,10aα)]- Synonym
- (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid Synonym
- Dehydroabietic acid Synonym
- Abieta-8,11,13-trien-18-oic acid Synonym
- (+)-Dehydroabietic acid Synonym
- NSC 2952 Synonym
- Resigral 52 Synonym
- 7-Callitrisic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.44200000000006 g/mol | RDKit | |
| 300.442 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | Dehydroabietic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.904900000000004 | RDKit |
| 4.9049 | RDKit | |
| 5.36 | chempirical lib | |
| Molar Refractivity | 89.28780000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 300.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O2.
