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Molecule
(+)-Neomenthol
CAS: 2216-52-6 · C10H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2216-52-6
- Molecular Formula
- C10H20O
- Molecular Mass
- 156.27 g/mol
Identifiers
CAS Registry Number
2216-52-6
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
InChI Key
NOOLISFMXDJSKH-UTLUCORTSA-N
InChI
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
Names and Synonyms
- (+)-Neomenthol Common Name
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)- Synonym
- Menthol, (1R,3S,4S)-(+)- Synonym
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1α,2α,5β)]- Synonym
- (1S,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanol Synonym
- (+)-neo-Menthol Synonym
- (+)-Neomenthol Synonym
- (1S,2S,5R)-Neomenthol Synonym
- d-Neomenthol Synonym
- (+)-trans-p-Menthan-trans-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.27 g/mol | CAS Common Chemistry |
| 156.269 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.90415 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N | CAS Common Chemistry |
| Name | (+)-Neomenthol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.439500000000001 | RDKit |
| 2.4395 | RDKit | |
| Molar Refractivity | 47.34980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.15141526 g/mol | RDKit |
| Boiling Point | 83-84 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 156.27 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O.
