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Molecule
Trans-3,7-Dimethyl-2,6-Octadienyl 5,9,13-Trimethyl-4,8,12-Tetradecatrienoate
CAS: 51-77-4 · C27H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51-77-4
- Molecular Formula
- C27H44O2
- Molecular Mass
- 400.65 g/mol
Identifiers
CAS Registry Number
51-77-4
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(C)CCC=C(C)C
InChI Key
ZPACYDRSPFRDHO-ROBAGEODSA-N
InChI
InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
Names and Synonyms
- Trans-3,7-Dimethyl-2,6-Octadienyl 5,9,13-Trimethyl-4,8,12-Tetradecatrienoate Systematic Name
- 4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (4E,8E)- Synonym
- 4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E,E)- Synonym
- 4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (4E,8E)- Synonym
- trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate Synonym
- Gefarnate Synonym
- 5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester Synonym
- Geranyl farnesylacetate Synonym
- DA 688 Synonym
- Gefarnil Synonym
- Gefarnyl Synonym
- Gefanil Synonym
- Alsanate Synonym
- Dixnalate Synonym
- Salanil Synonym
- Gefulcer Synonym
- Arsanyl Synonym
- Zackal Synonym
- Osteol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.65 g/mol | CAS Common Chemistry |
| 400.6470000000002 g/mol | RDKit | |
| 400.647 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 166.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZPACYDRSPFRDHO-ROBAGEODSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.421700000000005 | RDKit |
| 8.4217 | RDKit | |
| 8.11 | chempirical lib | |
| Molar Refractivity | 128.0280000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5926 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 400.334130648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 400.65 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O2.
