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Molecule
Geranylacetone
CAS: 3796-70-1 · C13H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3796-70-1
- Molecular Formula
- C13H22O
- Molecular Mass
- 194.32 g/mol
Identifiers
CAS Registry Number
3796-70-1
SMILES
CC(=O)CC/C=C(C)CCC=C(C)C
InChI Key
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Names and Synonyms
- Geranylacetone Synonym
- 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)- Synonym
- 5,9-Undecadien-2-one, 6,10-dimethyl-, (E)- Synonym
- (5E)-6,10-Dimethyl-5,9-undecadien-2-one Synonym
- Geranylacetone Synonym
- trans-Geranylacetone Synonym
- (E)-6,10-Dimethyl-5,9-undecadien-2-one Synonym
- trans-6,10-Dimethyl-5,9-undecadien-2-one Synonym
- (E)-Geranylacetone Synonym
- 6,10-Dimethyl-(E)-5,9-undecadien-2-one Synonym
- Ethanol, 2-(acetylsulfonyl)-, 1-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999998 g/mol | RDKit | |
| 194.318 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8698 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Geranylacetone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=HNZUNIKWNYHEJJ-FMIVXFBMSA-N | CAS Common Chemistry |
| Name | Geranylacetone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.048300000000003 | RDKit |
| 4.0483 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 62.337000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 194.167065324 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 194.32 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O.
