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Isoamyl Isovalerate
CAS: 659-70-1 | C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
659-70-1
Molecular Formula:
C10H20O2
Molecular Mass:
172.27 g/mol
Names and Synonyms:
Isoamyl Isovalerate
Butanoic acid, 3-methyl-, 3-methylbutyl ester
Isovaleric acid, isopentyl ester
Isopentyl alcohol, isovalerate
iso-Amyl isovalerate
Isoamyl isovalerate
Isopentyl isovalerate
3-Methylbutyl 3-methylbutyrate
Isopentyl 3-methylbutyrate
Solusterol
Isopentyl 3-methylbutanoate
3-Methylbutyl 3-methylbutanoate
3-Methylbutyl isovalerate
Isoamyl 3-methylbutyrate
Isoamyl 3-methylbutanoate
NSC 6565
Identifiers:
SMILES:
CC(C)CCOC(=O)CC(C)C
InChI:
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
Key Properties
Boiling Point
190.4 °C
CAS Common Chemistry
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 | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.14632988 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 |
| Molar Refractivity | 49.86900000000003 | RDKit |
