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Molecule
Propanoic Acid, 2-Chloro-, 2-Methylpropyl Ester, (2S)-
CAS: 83261-15-8 · C7H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83261-15-8
- Molecular Formula
- C7H13ClO2
- Molecular Mass
- 164.63 g/mol
Identifiers
CAS Registry Number
83261-15-8
SMILES
CC(C)COC(=O)[C@H](C)Cl
InChI Key
AEEGJNJYJCGJFZ-LURJTMIESA-N
InChI
InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1
Names and Synonyms
- Propanoic Acid, 2-Chloro-, 2-Methylpropyl Ester, (2S)- Synonym
- Propanoic acid, 2-chloro-, 2-methylpropyl ester, (2S)- Synonym
- Propanoic acid, 2-chloro-, 2-methylpropyl ester, (S)- Synonym
- Isobutyl L-(-)-2-chloropropionate Synonym
- (S)-Isobutyl 2-chloropropionate Synonym
- Isobutyl L-2-chloropropionate Synonym
- (S)-2-Chloropropionic acid 2-methylpropyl ester Synonym
- (S)-Isobutyl-2-chloropropanoate Synonym
- 2-Methylpropyl (2S)-2-chloropropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.63 g/mol | CAS Common Chemistry |
| 164.63199999999998 g/mol | RDKit | |
| 164.632 g/mol | RDKit | |
| 164.629 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(C)C)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AEEGJNJYJCGJFZ-LURJTMIESA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-chloro-, 2-methylpropyl ester, (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8129 | RDKit |
| Molar Refractivity | 41.112000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 164.060407336 g/mol | RDKit |
| Boiling Point | 44-45.5 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 164.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13ClO2.
