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Molecule
Isoamyl Isovalerate
CAS: 659-70-1 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 659-70-1
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
659-70-1
SMILES
CC(C)CCOC(=O)CC(C)C
InChI Key
XINCECQTMHSORG-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
Names and Synonyms
- Isoamyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, 3-methylbutyl ester Synonym
- Isovaleric acid, isopentyl ester Synonym
- Isopentyl alcohol, isovalerate Synonym
- iso-Amyl isovalerate Synonym
- Isoamyl isovalerate Synonym
- Isopentyl isovalerate Synonym
- 3-Methylbutyl 3-methylbutyrate Synonym
- Isopentyl 3-methylbutyrate Synonym
- Solusterol Synonym
- Isopentyl 3-methylbutanoate Synonym
- 3-Methylbutyl 3-methylbutanoate Synonym
- 3-Methylbutyl isovalerate Synonym
- Isoamyl 3-methylbutyrate Synonym
- Isoamyl 3-methylbutanoate Synonym
- NSC 6565 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Boiling Point | 190.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6218000000000012 | RDKit |
| 2.6218 | RDKit | |
| Molar Refractivity | 49.86900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
