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Molecule
(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl 2,2-Dihydroxyacetate
CAS: 111969-64-3 · C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111969-64-3
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
111969-64-3
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(O)O
InChI Key
BWZMJRSMHQDFIT-KXUCPTDWSA-N
InChI
InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
Names and Synonyms
- (1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl 2,2-Dihydroxyacetate Systematic Name
- (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate Synonym
- Acetic acid, 2,2-dihydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester Synonym
- Acetic acid, dihydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-(1α,2β,5α)]- Synonym
- Acetic acid, dihydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester Synonym
- 2,2-Dihydroxyacetic acid, (-)-menthyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.304 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(C)CCC1C(C)C)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWZMJRSMHQDFIT-KXUCPTDWSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.3011 | RDKit |
| Molar Refractivity | 59.44860000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 230.151809184 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.
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MW = 230.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
