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Β-Ionone
CAS: 79-77-6 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-77-6
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
Β-Ionone
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
trans-β-Ionone
β-Ionone
(E)-β-Ionone
Ionone beta
(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
(E)-4-(2,6,6-Trimethylcyclohex-1-enyl)but-3-en-2-one
trans-β-Lonone
(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Identifiers:
SMILES:
CC(=O)/C=C/C1=C(C)CCCC1(C)C
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+
Key Properties
Boiling Point
135-140 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
122-124 °C
CAS Common Chemistry
Density
0.95 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 | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.15141526 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9468 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 135-140 °C @ Press: 16 Torr | 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 |
| Molar Refractivity | 60.15300000000004 | RDKit |
