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Molecule
Citronellyl Formate
CAS: 105-85-1 · C11H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-85-1
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
105-85-1
SMILES
CC(C)=CCCC(C)CCOC=O
InChI Key
DZNVIZQPWLDQHI-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
Names and Synonyms
- Citronellyl Formate Common Name
- 6-Octen-1-ol, 3,7-dimethyl-, 1-formate Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, formate Synonym
- Citronellol, formate Synonym
- Citronellyl formate Synonym
- NSC 46117 Synonym
- 3,7-Dimethyl-6-octen-1-ol formate Synonym
- 3,7-Dimethyl-6-octen-1-yl formate Synonym
- 3,7-Dimethyloct-6-en-1-yl formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.279 g/mol | RDKit | |
| Canonical SMILES | O=COCCC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZNVIZQPWLDQHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl formate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9320000000000013 | RDKit |
| 2.932 | RDKit | |
| Molar Refractivity | 54.462000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 184.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 184.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
