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Molecule
Sodium Abietate
CAS: 14351-66-7 · C20H30NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14351-66-7
- Molecular Formula
- C20H30NaO2
- Molecular Mass
- 325.45 g/mol
Identifiers
CAS Registry Number
14351-66-7
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1.[Na]
InChI Key
MMAVEIHWODPLLI-XTICBAGASA-N
InChI
InChI=1S/C20H30O2.Na/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
- Sodium Abietate Common Name
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, sodium salt (1:1), (1R,4aR,4bR,10aR)- Synonym
- Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, sodium salt Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, sodium salt, [1R-(1α,4aβ,4bα,10aα)]- Synonym
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, sodium salt, (1R,4aR,4bR,10aR)- Synonym
- Sodium abietate Synonym
- Abietic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.45 g/mol | CAS Common Chemistry |
| 325.448 g/mol | RDKit | |
| 326.456 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2.Na/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=MMAVEIHWODPLLI-XTICBAGASA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Sodium abietate | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 4.825400000000004 | RDKit |
| 4.8254 | RDKit | |
| Molar Refractivity | 95.28980000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 325.21434948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 325.45 g/mol. Edit any field — others recompute live.
