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Abietic Acid
CAS: 514-10-3 | C20H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 514-10-3
- Molecular Formula
- C20H30O2
- Molecular Mass
- 302.46 g/mol
Identifiers
CAS Registry Number
514-10-3
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChI Key
RSWGJHLUYNHPMX-ONCXSQPRSA-N
InChI
InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Names and Synonyms
- Abietic Acid Common Name
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)- Synonym
- Podocarpa-7,13-dien-15-oic acid, 13-isopropyl- Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,4bα,10aα)]- Synonym
- Abietic acid, (-)- Synonym
- (1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid Synonym
- Sylvic acid Synonym
- Abietic acid Synonym
- (-)-Abietic acid Synonym
- 7,13-Abietadien-18-oic acid Synonym
- l-Abietic acid Synonym
- NSC 25149 Synonym
- Odomit B 10 Synonym
- ZAO Synonym
- ZAO (natural product) Synonym
- Abieta-7,13-diene-18-oic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.46 g/mol | CAS Common Chemistry |
| 302.45799999999997 g/mol | RDKit | |
| 302.458 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Abietic_acid | CAS Common Chemistry |
| Boiling Point | 315-385 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-N | CAS Common Chemistry |
| Melting Point | 173.5 °C | CAS Common Chemistry |
| Name | Abietic 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 | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.206200000000004 | RDKit |
| 5.2062 | RDKit | |
| 5.72 | chempirical lib | |
| Molar Refractivity | 89.53580000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 302.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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
Related
Related molecules
Other compounds with formula C20H30O2.
