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Geranyl Formate
CAS: 105-86-2 | C11H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-86-2
Molecular Formula:
C11H18O2
Molecular Mass:
182.26 g/mol
Names and Synonyms:
Geranyl Formate
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (E)-
Geraniol formate
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2E)-
trans-3,7-Dimethyl-2,6-octadien-1-yl formate
trans-2,6-Dimethyl-2,6-octadien-8-yl methanoate
Geranyl formate
(E)-3,7-Dimethyl-2,6-octadienyl formate
NSC 21736
(E)-3,7-Dimethyl-2,6-octadien-1-ol formate
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/COC=O
InChI:
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
Key Properties
Boiling Point
103-105 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.91 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 | 182.26 g/mol | CAS Common Chemistry |
| 182.26299999999998 g/mol | RDKit | |
| 182.130679816 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.912 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 103-105 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=COCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=FQMZVFJYMPNUCT-YRNVUSSQSA-N | CAS Common Chemistry |
| Name | Geranyl formate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.852100000000001 | RDKit |
| Molar Refractivity | 54.43800000000004 | RDKit |
