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Butyl Butyryllactate
CAS: 7492-70-8 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7492-70-8
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
Butyl Butyryllactate
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester
Butyric acid, ester with butyl lactate
Lactic acid, butyl ester, butyrate
Butyl butyryllactate
NSC 166507
(1-Butoxy-1-oxopropan-2-yl) butanoate
Identifiers:
SMILES:
CCCCOC(=O)C(C)OC(=O)CCC
InChI:
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
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 | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999993 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)OCCCC)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NORZZKKLCYMBBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl butyryllactate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 2.0615 | RDKit |
| Molar Refractivity | 56.32900000000004 | RDKit |
