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Molecule
4-Methyl-2-Pentyl Acetate
CAS: 108-84-9 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-84-9
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
108-84-9
SMILES
CC(=O)OC(C)CC(C)C
InChI Key
CPIVYSAVIPTCCX-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3
Names and Synonyms
- 4-Methyl-2-Pentyl Acetate Synonym
- 2-Pentanol, 4-methyl-, 2-acetate Synonym
- 2-Pentanol, 4-methyl-, acetate Synonym
- MAAc Synonym
- Methylisobutylcarbinol acetate Synonym
- 4-Methyl-2-pentyl acetate Synonym
- 1,3-Dimethylbutyl acetate Synonym
- 4-Methylpent-2-yl ethanoate Synonym
- Acetic acid 1,3-dimethylbutyl ester Synonym
- 4-Methyl-2-pentanol acetate Synonym
- NSC 567 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.214 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8805 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 144.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 144.21 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
