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Molecule
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
Identifiers
CAS Registry Number
5389-87-7
SMILES
CC(C)=CCC/C(C)=C/CCl
InChI Key
WLAUCMCTKPXDIY-JXMROGBWSA-N
InChI
InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
Names and Synonyms
- Geranyl Chloride Synonym
- 2,6-Octadiene, 1-chloro-3,7-dimethyl-, (2E)- Synonym
- 2,6-Octadiene, 1-chloro-3,7-dimethyl-, (E)- Synonym
- (2E)-1-Chloro-3,7-dimethyl-2,6-octadiene Synonym
- Geranyl chloride Synonym
- trans-1-Chloro-3,7-dimethyl-2,6-octadiene Synonym
- (E)-1-Chloro-3,7-dimethyl-2,6-octadiene Synonym
- (E)-8-Chloro-2,6-dimethyl-2,6-octadiene Synonym
- NSC 177220 Synonym
- (2E)-3,7-Dimethylocta-2,6-dien-1-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.70 g/mol | CAS Common Chemistry |
| 172.69899999999998 g/mol | RDKit | |
| 172.699 g/mol | RDKit | |
| 172.696 g/mol | chempirical lib | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9435 g/cm3 @ 16 °C | 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 |
| 3.9179 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 53.14200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 172.101878224 g/mol | RDKit |
| Boiling Point | 103 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 172.70 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17Cl.
