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Molecule
Allyl 2-(Isopentyloxy)Acetate
CAS: 67634-00-8 · C10H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67634-00-8
- Molecular Formula
- C10H18O3
- Molecular Mass
- 186.25 g/mol
Identifiers
CAS Registry Number
67634-00-8
SMILES
C=CCOC(=O)COCCC(C)C
InChI Key
XCWPXUNHSPOFGV-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3
Names and Synonyms
- Allyl 2-(Isopentyloxy)Acetate Synonym
- Acetic acid, 2-(3-methylbutoxy)-, 2-propen-1-yl ester Synonym
- Acetic acid, (3-methylbutoxy)-, 2-propenyl ester Synonym
- Allyl 2-(isopentyloxy)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.25099999999998 g/mol | RDKit | |
| 186.251 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=C)COCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCWPXUNHSPOFGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl 2-(isopentyloxy)acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7783 | RDKit |
| Molar Refractivity | 51.43000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 186.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 186.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O3.
