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Pentyl Propanoate
CAS: 624-54-4 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-54-4
Molecular Formula:
C8H16O2
Molecular Weight:
144.21399999999997 g/mol
Names and Synonyms:
Pentyl Propanoate
Propanoic acid, pentyl ester
Propionic acid, pentyl ester
Amyl propionate
Pentyl propanoate
Pentyl propionate
n-Pentyl propionate
Amyl propanoate
n-Amyl propionate
n-Pentyl propanoate
NSC 7931
Identifiers:
SMILES:
CCCCCOC(=O)CC
InChI:
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentyl_propanoate None | Legacy Database |
| cas-boiling-point | 168.6 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCCCCC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TWSRVQVEYJNFKQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -73.1 °C None | Legacy Database |
| cas-name | Pentyl propionate None | Legacy Database |
| wikipedia-name | Pentyl propanoate None | Legacy Database |
| LogP | 2.1298000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.775000000000006 | RDKit |
