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L-Menthyl L-Lactate
CAS: 61597-98-6 | C13H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61597-98-6
Molecular Formula:
C13H24O3
Molecular Mass:
228.33 g/mol
Names and Synonyms:
L-Menthyl L-Lactate
Propanoic acid, 2-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2S)-
Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(S*),2β,5α]]-
2S-(1R,2S,5R)-Menthyl lactate
l-Menthyl L-Lactate
l-Menthyl (S)-lactate
Identifiers:
SMILES:
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O
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
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 | 228.33 g/mol | CAS Common Chemistry |
| 228.332 g/mol | RDKit | |
| 228.172544628 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-NOOOWODRSA-N | CAS Common Chemistry |
| Name | l-Menthyl L-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 |
| Molar Refractivity | 62.903800000000054 | RDKit |
