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Molecule
Pentyl Benzeneacetate
CAS: 5137-52-0 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5137-52-0
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
5137-52-0
SMILES
CCCCCOC(=O)Cc1ccccc1
InChI Key
LRVLBFSVAFUOGO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
Names and Synonyms
- Pentyl Benzeneacetate Common Name
- Benzeneacetic acid, pentyl ester Synonym
- Acetic acid, phenyl-, pentyl ester Synonym
- Pentyl benzeneacetate Synonym
- Pentyl phenylacetate Synonym
- Amyl phenylacetate Synonym
- NSC 46135 Synonym
- Pentyl 2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRVLBFSVAFUOGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-32 °C | CAS Common Chemistry |
| Name | Pentyl benzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9625000000000012 | RDKit |
| 2.9625 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 60.630000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
