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Molecule
Menthyl Acetate
CAS: 2623-23-6 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2623-23-6
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
2623-23-6
SMILES
CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI Key
XHXUANMFYXWVNG-ADEWGFFLSA-N
InChI
InChI=1S/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-/m1/s1
Names and Synonyms
- Menthyl Acetate Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2S,5R)- Synonym
- Menthol, acetate, (1R,3R,4S)-(-)- Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, [1R-(1α,2β,5α)]- Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)- Synonym
- (-)-Menthyl acetate Synonym
- L-Menthyl acetate Synonym
- l-Menthyl acetate Synonym
- l-Menthol acetate Synonym
- l-(-)-Menthyl acetate Synonym
- (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanol acetate Synonym
- (-)-Menthol acetate Synonym
- NSC 3722 Synonym
- NSC 52970 Synonym
- (-)-p-Menthyl acetate Synonym
- Acetic acid (R)-menthyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Menthyl_acetate | CAS Common Chemistry |
| Boiling Point | 229.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(C)CCC1C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-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 |
| 3.0103 | RDKit | |
| Molar Refractivity | 56.89700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 198.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
