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Geranyl Chloride
CAS: 5389-87-7 | C10H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5389-87-7
Molecular Formula:
C10H17Cl
Molecular Mass:
172.70 g/mol
Names and Synonyms:
Geranyl Chloride
2,6-Octadiene, 1-chloro-3,7-dimethyl-, (2E)-
2,6-Octadiene, 1-chloro-3,7-dimethyl-, (E)-
(2E)-1-Chloro-3,7-dimethyl-2,6-octadiene
Geranyl chloride
trans-1-Chloro-3,7-dimethyl-2,6-octadiene
(E)-1-Chloro-3,7-dimethyl-2,6-octadiene
(E)-8-Chloro-2,6-dimethyl-2,6-octadiene
NSC 177220
(2E)-3,7-Dimethylocta-2,6-dien-1-yl chloride
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/CCl
InChI:
InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
Key Properties
Boiling Point
103 °C @ Press: 14 Torr
CAS Common Chemistry
Density
0.94 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 | 172.70 g/mol | CAS Common Chemistry |
| 172.69899999999998 g/mol | RDKit | |
| 172.101878224 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9435 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 103 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=WLAUCMCTKPXDIY-JXMROGBWSA-N | CAS Common Chemistry |
| Name | Geranyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.917900000000003 | RDKit |
| Molar Refractivity | 53.14200000000004 | RDKit |
