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Molecule
Carbonochloridic Acid, 5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester, (1S,2R,5S)-
CAS: 7635-54-3 · C11H19ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7635-54-3
- Molecular Formula
- C11H19ClO2
- Molecular Mass
- 218.72 g/mol
Identifiers
CAS Registry Number
7635-54-3
SMILES
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl
InChI Key
KIUPCUCGVCGPPA-AEJSXWLSSA-N
InChI
InChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
Names and Synonyms
- Carbonochloridic Acid, 5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester, (1S,2R,5S)- Synonym
- Carbonochloridic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1S,2R,5S)- Synonym
- Formic acid, chloro-, p-menth-3-yl ester, (+)- Synonym
- Carbonochloridic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1S-(1α,2β,5α)]- Synonym
- (+)-Menthyl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.72 g/mol | CAS Common Chemistry |
| 218.724 g/mol | RDKit | |
| 218.721 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OC1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIUPCUCGVCGPPA-AEJSXWLSSA-N | CAS Common Chemistry |
| Name | Carbonochloridic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1S,2R,5S)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.822600000000003 | RDKit |
| 3.8226 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 57.46500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 218.107357528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 218.72 g/mol. Edit any field — others recompute live.
