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Molecule
Butyl Butyrate
CAS: 109-21-7 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-21-7
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
109-21-7
SMILES
CCCCOC(=O)CCC
InChI Key
XUPYJHCZDLZNFP-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
Names and Synonyms
- Butyl Butyrate Synonym
- Butanoic acid, butyl ester Synonym
- Butyric acid, butyl ester Synonym
- Butyl butanoate Synonym
- Butyl butyrate Synonym
- n-Butyl butyrate Synonym
- n-Butyl n-butyrate Synonym
- 1-Butyl butyrate Synonym
- Butyl butylate Synonym
- n-Butyl butanoate Synonym
- NSC 8458 Synonym
- Butyric acid n-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.214 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8711 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyl_butyrate | CAS Common Chemistry |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUPYJHCZDLZNFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91.5 °C | CAS Common Chemistry |
| Name | Butyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1298000000000004 | RDKit |
| 2.1298 | RDKit | |
| Molar Refractivity | 40.775000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 144.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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Quick conversion
MW = 144.21 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
