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4-Methyl-2-Pentyl Acetate
CAS: 108-84-9 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-84-9
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
4-Methyl-2-Pentyl Acetate
2-Pentanol, 4-methyl-, 2-acetate
2-Pentanol, 4-methyl-, acetate
MAAc
Methylisobutylcarbinol acetate
4-Methyl-2-pentyl acetate
1,3-Dimethylbutyl acetate
4-Methylpent-2-yl ethanoate
Acetic acid 1,3-dimethylbutyl ester
4-Methyl-2-pentanol acetate
NSC 567
Identifiers:
SMILES:
CC(=O)OC(C)CC(C)C
InChI:
InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3
Key Properties
Boiling Point
147.5 °C
CAS Common Chemistry
Melting Point
-64 °C
CAS Common Chemistry
Density
0.88 g/cm³
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 | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8805 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPIVYSAVIPTCCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -64 °C | CAS Common Chemistry |
| Name | 4-Methyl-2-pentyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9841 | RDKit |
| Molar Refractivity | 40.68300000000001 | RDKit |
