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3-Methyl-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-1,4-Pentadien-3-Ol
CAS: 5208-93-5 | C15H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5208-93-5
- Molecular Formula
- C15H24O
- Molecular Mass
- 220.36 g/mol
Identifiers
CAS Registry Number
5208-93-5
SMILES
C=CC(C)(O)C=CC1=C(C)CCCC1(C)C
InChI Key
PZGYHDPZANRCSM-UHFFFAOYSA-N
InChI
InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3
Names and Synonyms
- 3-Methyl-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-1,4-Pentadien-3-Ol Systematic Name
- 1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- Synonym
- 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol Synonym
- Vinylionol Synonym
- 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-1,4-pentadien-3-ol Synonym
- Vinyl-β-ionol Synonym
- 3-Methyl-3-hydroxy-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadiene Synonym
- 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-1,4-dien-3-ol Synonym
- 3-Methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.36 g/mol | CAS Common Chemistry |
| 220.3559999999999 g/mol | RDKit | |
| 220.356 g/mol | RDKit | |
| Canonical SMILES | OC(C=C)(C=CC1=C(C)CCCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZGYHDPZANRCSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.006200000000003 | RDKit |
| 4.0062 | RDKit | |
| Molar Refractivity | 70.29280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 220.182715388 g/mol | RDKit |
| Boiling Point | 11315 °C @ 2 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
Related
Related molecules
Other compounds with formula C15H24O.
