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2-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]Acetic Acid
CAS: 40248-63-3 | C12H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40248-63-3
Molecular Formula:
C12H22O3
Molecular Mass:
214.31 g/mol
Names and Synonyms:
2-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]Acetic Acid
Acetic acid, 2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
Acetic acid, [[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-, [1R-(1α,2β,5α)]-
Acetic acid, [[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic acid
l-Menthoxyacetic acid
(-)-Menthoxyacetic acid
Menthyloxy acetic acid
Identifiers:
SMILES:
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)O
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
Key Properties
Boiling Point
112-115 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
54 °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 | 214.31 g/mol | CAS Common Chemistry |
| 214.30499999999998 g/mol | RDKit | |
| 214.156894564 g/mol | RDKit | |
| Boiling Point | 112-115 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 | RDKit |
