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Menthone Glycerin Acetal
CAS: 63187-91-7 | C13H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63187-91-7
Molecular Formula:
C13H24O3
Molecular Mass:
228.33 g/mol
Names and Synonyms:
Menthone Glycerin Acetal
1,4-Dioxaspiro[4.5]decane-2-methanol, 9-methyl-6-(1-methylethyl)-
9-Methyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane-2-methanol
Frescolat MGA
Menthone glycerin acetal
Menthone glyceryl ketal
6-Isopropyl-9-methyl-1,4-dioxaspiro[4,5]decane-2-methanol
(6-Isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-2-yl)methanol
Fema Gras 3808
Menthone glycerine acetal
(9-Methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol
[9-Methyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
Identifiers:
SMILES:
CC1CCC(C(C)C)C2(C1)OCC(CO)O2
InChI:
InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3
Key Properties
Boiling Point
148-152 °C @ Press: 14 Torr
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 | 228.33 g/mol | CAS Common Chemistry |
| 228.33199999999994 g/mol | RDKit | |
| 228.172544628 g/mol | RDKit | |
| Boiling Point | 148-152 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OC2(OC1)CC(C)CCC2C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBJCYZPANVLBRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Menthone glycerin acetal | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.1826000000000003 | RDKit |
| Molar Refractivity | 61.98480000000006 | RDKit |
