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Molecule
Isoamyl Benzoate
CAS: 94-46-2 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-46-2
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
94-46-2
SMILES
CC(C)CCOC(=O)c1ccccc1
InChI Key
MLLAPOCBLWUFAP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Names and Synonyms
- Isoamyl Benzoate Common Name
- 1-Butanol, 3-methyl-, 1-benzoate Synonym
- Isopentyl alcohol, benzoate Synonym
- 1-Butanol, 3-methyl-, benzoate Synonym
- iso-Amyl benzoate Synonym
- Isopentyl benzoate Synonym
- Isoamyl benzoate Synonym
- 3-Methylbutyl benzoate Synonym
- iso-Pentyl benzoate Synonym
- NSC 9284 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLLAPOCBLWUFAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8895000000000017 | RDKit |
| 2.8895 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.17950000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 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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| 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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MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
