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Amyl Acetate
CAS: 628-63-7 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-63-7
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Amyl Acetate
Acetic acid, pentyl ester
Acetic acid, amyl ester
Amyl acetate
1-Pentyl acetate
Pentyl acetate
n-Pentyl acetate
n-Amyl acetate
Birnenoel
n-Pentyl ethanoate
1-Acetoxypentane
ZED-N 50
Pentyl ethanoate
NSC 7923
n-Amyl ethanoate
X-AR 600-54/6
Acetic acid 1-pentyl ester
Identifiers:
SMILES:
CCCCCOC(C)=O
InChI:
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
Key Properties
Boiling Point
149.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-70.8 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8756 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amyl_acetate | CAS Common Chemistry |
| Boiling Point | 149.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGMYKACGEOXYJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70.8 °C | CAS Common Chemistry |
| Name | Amyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7397 | RDKit |
| Molar Refractivity | 36.157999999999994 | RDKit |
