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Molecule
Nonyl Acetate
CAS: 143-13-5 · C11H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143-13-5
- Molecular Formula
- C11H22O2
- Molecular Mass
- 186.30 g/mol
Identifiers
CAS Registry Number
143-13-5
SMILES
CCCCCCCCCOC(C)=O
InChI Key
GJQIMXVRFNLMTB-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
Names and Synonyms
- Nonyl Acetate Common Name
- Acetic acid, nonyl ester Synonym
- Nonyl alcohol, acetate Synonym
- Acetic acid n-nonyl ester Synonym
- Nonanol acetate Synonym
- n-Nonanyl acetate Synonym
- Nonyl acetate Synonym
- n-Nonyl acetate Synonym
- n-Nonyl ethanoate Synonym
- Pelargonyl acetate Synonym
- 1-Nonyl acetate Synonym
- 1-Acetoxynonane Synonym
- NSC 82356 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.295 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.868 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJQIMXVRFNLMTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Nonyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3001000000000023 | RDKit |
| 3.3001 | RDKit | |
| Molar Refractivity | 54.62600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 186.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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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Quick conversion
MW = 186.30 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2.
