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Molecule
L-Menthyl D-Lactate
CAS: 59259-38-0 · C13H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59259-38-0
- Molecular Formula
- C13H24O3
- Molecular Mass
- 228.33 g/mol
Identifiers
CAS Registry Number
59259-38-0
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)O
InChI Key
UJNOLBSYLSYIBM-WISYIIOYSA-N
InChI
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10-,11+,12-/m1/s1
Names and Synonyms
- L-Menthyl D-Lactate Synonym
- Propanoic acid, 2-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R)- Synonym
- Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(R*),2β,5α]]- Synonym
- l-Menthyl D-lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.33 g/mol | CAS Common Chemistry |
| 228.332 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(C)CCC1C(C)C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10-,11+,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJNOLBSYLSYIBM-WISYIIOYSA-N | CAS Common Chemistry |
| Name | l-Menthyl D-lactate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.3712000000000004 | RDKit |
| 2.3712 | RDKit | |
| Molar Refractivity | 62.903800000000054 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 228.172544628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 228.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O3.
