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Molecule
Geranyllinalool
CAS: 1113-21-9 · C20H34O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1113-21-9
- Molecular Formula
- C20H34O
- Molecular Mass
- 290.49 g/mol
Identifiers
CAS Registry Number
1113-21-9
SMILES
C=CC(C)(O)CC/C=C(C)CC/C=C(C)CCC=C(C)C
InChI Key
IQDXAJNQKSIPGB-HQSZAHFGNA-N
InChI
InChI=1/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+
Names and Synonyms
- Geranyllinalool Synonym
- 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (6E,10E)- Synonym
- 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)- Synonym
- (6E,10E)-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol Synonym
- Geranyllinalool Synonym
- Linalool, geranyl- Synonym
- (±)-Geranyllinalool Synonym
- (E,E)-Geranyllinalool Synonym
- (E,E)-3,7,11,15-Tetramethyl-1,6,10,14-Hexadecatetraen-3-ol Synonym
- Geranyl inalool Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.49 g/mol | CAS Common Chemistry |
| 290.491 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8850 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 130-136 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ | CAS Common Chemistry |
| InChI Key | InChIKey=IQDXAJNQKSIPGB-HQSZAHFGNA-N | CAS Common Chemistry |
| Name | Geranyllinalool | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 6.122800000000006 | RDKit |
| 6.1228 | RDKit | |
| 6.33 | chempirical lib | |
| Molar Refractivity | 95.46780000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 290.260965708 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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| 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
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MW = 290.49 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
