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Molecule
Pentanoic Acid, 5-Chloro-2,2-Dimethyl-, 2-Methylpropyl Ester
CAS: 109232-37-3 · C11H21ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109232-37-3
- Molecular Formula
- C11H21ClO2
- Molecular Mass
- 220.74 g/mol
Identifiers
CAS Registry Number
109232-37-3
SMILES
CC(C)COC(=O)C(C)(C)CCCCl
InChI Key
KPAZLWVDWUAYII-UHFFFAOYSA-N
InChI
InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3
Names and Synonyms
- Pentanoic Acid, 5-Chloro-2,2-Dimethyl-, 2-Methylpropyl Ester Synonym
- Pentanoic acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl ester Synonym
- 2-Methylpropyl 5-chloro-2,2-dimethylpentanoate Synonym
- Isobutyl 5-chloro-2,2-dimethylvalerate Synonym
- Isobutyl 5-chloro-2,2-dimethylpentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.74 g/mol | CAS Common Chemistry |
| 220.73999999999992 g/mol | RDKit | |
| 220.737 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(C)C)C(C)(C)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPAZLWVDWUAYII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.230800000000002 | RDKit |
| 3.2308 | RDKit | |
| Molar Refractivity | 59.532000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 220.123007592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 220.74 g/mol. Edit any field — others recompute live.
