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Butyl Butyrate
CAS: 109-21-7 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-21-7
Molecular Formula:
C8H16O2
Molecular Weight:
144.21399999999997 g/mol
Names and Synonyms:
Butyl Butyrate
Butanoic acid, butyl ester
Butyric acid, butyl ester
Butyl butanoate
Butyl butyrate
n-Butyl butyrate
n-Butyl n-butyrate
1-Butyl butyrate
Butyl butylate
n-Butyl butanoate
NSC 8458
Butyric acid n-butyl ester
Identifiers:
SMILES:
CCCCOC(=O)CCC
InChI:
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1298000000000004 | RDKit |
| molecular_mass | 144.21 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butyl_butyrate None | Legacy Database |
| cas-boiling-point | 166 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCCCC)CCC None | Legacy Database |
| cas-density | 0.8711 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XUPYJHCZDLZNFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91.5 °C None | Legacy Database |
| cas-name | Butyl butyrate None | Legacy Database |
| wikipedia-name | Butyl butyrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.775000000000006 | RDKit |
