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Molecule
2-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]Acetic Acid
CAS: 40248-63-3 · C12H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40248-63-3
- Molecular Formula
- C12H22O3
- Molecular Mass
- 214.31 g/mol
Identifiers
CAS Registry Number
40248-63-3
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)O
InChI Key
CILPHQCEVYJUDN-OUAUKWLOSA-N
InChI
InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1
Names and Synonyms
- 2-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]Acetic Acid Synonym
- Acetic acid, 2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- Synonym
- Acetic acid, [[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-, [1R-(1α,2β,5α)]- Synonym
- Acetic acid, [[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- Synonym
- 2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic acid Synonym
- l-Menthoxyacetic acid Synonym
- (-)-Menthoxyacetic acid Synonym
- Menthyloxy acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.31 g/mol | CAS Common Chemistry |
| 214.30499999999998 g/mol | RDKit | |
| 214.305 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CILPHQCEVYJUDN-OUAUKWLOSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.5484 | RDKit |
| Molar Refractivity | 58.718800000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 214.156894564 g/mol | RDKit |
| Boiling Point | 112-115 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 214.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O3.
