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Molecule
Nonanoic Acid, 8-Methylnonyl Ester
CAS: 109-32-0 · C19H38O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-32-0
- Molecular Formula
- C19H38O2
- Molecular Mass
- 298.51 g/mol
Identifiers
CAS Registry Number
109-32-0
SMILES
CCCCCCCCC(=O)OCCCCCCCC(C)C
InChI Key
GBLPOPTXAXWWPO-UHFFFAOYSA-N
InChI
InChI=1S/C19H38O2/c1-4-5-6-7-10-13-16-19(20)21-17-14-11-8-9-12-15-18(2)3/h18H,4-17H2,1-3H3
Names and Synonyms
- Nonanoic Acid, 8-Methylnonyl Ester Synonym
- Nonanoic acid, 8-methylnonyl ester Synonym
- 1-Nonanol, 8-methyl-, nonanoate Synonym
- Isodecyl pelargonate Synonym
- Emolein Synonym
- Emery 2911 Synonym
- AS 2328 Synonym
- Pelargonic acid isodecyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.51 g/mol | CAS Common Chemistry |
| 298.51099999999997 g/mol | RDKit | |
| 298.511 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCC(C)C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O2/c1-4-5-6-7-10-13-16-19(20)21-17-14-11-8-9-12-15-18(2)3/h18H,4-17H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBLPOPTXAXWWPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nonanoic acid, 8-methylnonyl ester | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.276800000000007 | RDKit |
| 6.2768 | RDKit | |
| 6.78 | chempirical lib | |
| Molar Refractivity | 91.49200000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 298.287180456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 298.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H38O2.
