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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
Names and Synonyms:
Geranyllinalool
1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (6E,10E)-
1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)-
(6E,10E)-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol
Geranyllinalool
Linalool, geranyl-
(±)-Geranyllinalool
(E,E)-Geranyllinalool
(E,E)-3,7,11,15-Tetramethyl-1,6,10,14-Hexadecatetraen-3-ol
Geranyl inalool
Identifiers:
SMILES:
C=CC(C)(O)CC/C=C(C)CC/C=C(C)CCC=C(C)C
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+
Key Properties
Boiling Point
130-136 °C
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.49 g/mol | CAS Common Chemistry |
| 290.491 g/mol | RDKit | |
| 290.260965708 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8850 g/cm3 @ Temp: 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 |
| Molar Refractivity | 95.46780000000005 | RDKit |
