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Molecule
Pentyl Butyrate
CAS: 540-18-1 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-18-1
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
540-18-1
SMILES
CCCCCOC(=O)CCC
InChI Key
CFNJLPHOBMVMNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
Names and Synonyms
- Pentyl Butyrate Common Name
- Butanoic acid, pentyl ester Synonym
- Butyric acid, pentyl ester Synonym
- Amyl butyrate Synonym
- n-Amyl butyrate Synonym
- Pentyl butyrate Synonym
- n-Pentyl n-butyrate Synonym
- Pentyl butanoate Synonym
- 1-Pentyl butyrate Synonym
- n-Pentyl butyrate Synonym
- NSC 7935 Synonym
- n-Pentyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8823 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentyl_butyrate | CAS Common Chemistry |
| Boiling Point | 186.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFNJLPHOBMVMNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.2 °C | CAS Common Chemistry |
| Name | Amyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5199000000000007 | RDKit |
| 2.5199 | RDKit | |
| Molar Refractivity | 45.39200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 158.24 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
