Back to Search
Molecule
Isoamyl Lactate
CAS: 19329-89-6 · C8H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19329-89-6
- Molecular Formula
- C8H16O3
- Molecular Mass
- 160.21 g/mol
Identifiers
CAS Registry Number
19329-89-6
SMILES
CC(C)CCOC(=O)C(C)O
InChI Key
CRORGGSWAKIXSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3
Names and Synonyms
- Isoamyl Lactate Common Name
- Propanoic acid, 2-hydroxy-, 3-methylbutyl ester Synonym
- Lactic acid, isopentyl ester Synonym
- Isopentyl alcohol, lactate Synonym
- Isoamyl lactate Synonym
- Isopentyl 2-hydroxypropanoate Synonym
- Isopentyl lactate Synonym
- 3-Methylbutyl lactate Synonym
- 3-Methylbutyl 2-hydroxypropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.21 g/mol | CAS Common Chemistry |
| 160.213 g/mol | RDKit | |
| Boiling Point | 202.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRORGGSWAKIXSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl lactate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.9564999999999999 | RDKit |
| 0.9565 | RDKit | |
| Molar Refractivity | 42.09480000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 160.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 160.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O3.
