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Molecule
Menthyl Acetate
CAS: 16409-45-3 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16409-45-3
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
16409-45-3
SMILES
CC(=O)OC1CC(C)CCC1C(C)C
InChI Key
XHXUANMFYXWVNG-UHFFFAOYSA-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
Names and Synonyms
- Menthyl Acetate Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate Synonym
- Menthol, acetate Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate Synonym
- Menthyl acetate Synonym
- Acetic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester Synonym
- 2-Isopropyl-5-methylcyclohexyl acetate 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 | |
| Boiling Point | 227 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=XHXUANMFYXWVNG-UHFFFAOYSA-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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
