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Pentanoic Acid, 5-Chloro-2,2-Dimethyl-, 2-Methylpropyl Ester
CAS: 109232-37-3 | C11H21ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109232-37-3
Molecular Formula:
C11H21ClO2
Molecular Mass:
220.74 g/mol
Names and Synonyms:
Pentanoic Acid, 5-Chloro-2,2-Dimethyl-, 2-Methylpropyl Ester
Pentanoic acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl ester
2-Methylpropyl 5-chloro-2,2-dimethylpentanoate
Isobutyl 5-chloro-2,2-dimethylvalerate
Isobutyl 5-chloro-2,2-dimethylpentanoate
Identifiers:
SMILES:
CC(C)COC(=O)C(C)(C)CCCCl
InChI:
InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3
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 | 220.74 g/mol | CAS Common Chemistry |
| 220.73999999999992 g/mol | RDKit | |
| 220.123007592 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 59.532000000000046 | RDKit |
