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Molecule
Β-Ionone
CAS: 79-77-6 · C13H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-77-6
- Molecular Formula
- C13H20O
- Molecular Mass
- 192.30 g/mol
Identifiers
CAS Registry Number
79-77-6
SMILES
CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChI Key
PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Names and Synonyms
- Β-Ionone Common Name
- 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- Synonym
- 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)- Synonym
- (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one Synonym
- trans-β-Ionone Synonym
- β-Ionone Synonym
- (E)-β-Ionone Synonym
- Ionone beta Synonym
- (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one Synonym
- (E)-4-(2,6,6-Trimethylcyclohex-1-enyl)but-3-en-2-one Synonym
- trans-β-Lonone Synonym
- (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.302 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9468 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC1=C(C)CCCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | β-Ionone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6582000000000026 | RDKit |
| 3.6582 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 60.15300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 192.15141526 g/mol | RDKit |
| Boiling Point | 135-140 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 192.30 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
