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Molecule
Butyl Butyryllactate
CAS: 7492-70-8 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7492-70-8
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
7492-70-8
SMILES
CCCCOC(=O)C(C)OC(=O)CCC
InChI Key
NORZZKKLCYMBBF-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
Names and Synonyms
- Butyl Butyryllactate Common Name
- Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester Synonym
- Butyric acid, ester with butyl lactate Synonym
- Lactic acid, butyl ester, butyrate Synonym
- Butyl butyryllactate Synonym
- NSC 166507 Synonym
- (1-Butoxy-1-oxopropan-2-yl) butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999993 g/mol | RDKit | |
| 216.277 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
