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(±)-Menthyl Acetate
CAS: 89-48-5 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-48-5
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
(±)-Menthyl Acetate
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2S,5R)-rel-
Menthol, acetate, cis-1,3,trans-1,4-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1α,2β,5α)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)-rel-
Menthyl acetate
dl-Menthyl acetate
(±)-Menthol acetate
(±)-Menthyl acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChI:
InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/s2
Key Properties
Boiling Point
227 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(C)CCC1C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHXUANMFYXWVNG-GMUICDJXNA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (±)-Menthyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0103000000000018 | RDKit |
| Molar Refractivity | 56.89700000000005 | RDKit |
