Back to Search
Molecule
Propyl Acetate
CAS: 109-60-4 · C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-60-4
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
109-60-4
SMILES
CCCOC(C)=O
InChI Key
YKYONYBAUNKHLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
Names and Synonyms
- Propyl Acetate Synonym
- Propyl acetate Synonym
- n-Propyl acetate Synonym
- 1-Propyl acetate Synonym
- 1-Acetoxypropane Synonym
- Propyl ethanoate Synonym
- n-Propanol acetate Synonym
- Acetic acid n-propyl ester Synonym
- NSC 72025 Synonym
- Acetic acid 1-propyl ester Synonym
- Acetic acid, propyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.133 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.836 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propyl_acetate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKYONYBAUNKHLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93 °C | CAS Common Chemistry |
| Name | Propyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9595 | RDKit |
| Molar Refractivity | 26.923999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
| Boiling Point | 101.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 102.13 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
