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Molecule
Pelargonic Acid
CAS: 112-05-0 · C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-05-0
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
112-05-0
SMILES
CCCCCCCCC(=O)O
InChI Key
FBUKVWPVBMHYJY-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Names and Synonyms
- Pelargonic Acid Common Name
- Nonanoic acid Synonym
- Nonoic acid Synonym
- n-Nonoic acid Synonym
- Nonylic acid Synonym
- 1-Octanecarboxylic acid Synonym
- Pelargonic acid Synonym
- n-Nonylic acid Synonym
- n-Nonanoic acid Synonym
- n-Pelargonic acid Synonym
- Grantrico Synonym
- NSC 62787 Synonym
- NSC 65450 Synonym
- NSC 65455 Synonym
- Emery 1203 Synonym
- Thinex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.241 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9052 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pelargonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.5 °C | CAS Common Chemistry |
| Name | Nonanoic acid | CAS Common Chemistry |
| Pelargonic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.821600000000001 | RDKit |
| 2.8216 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 45.62880000000001 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 |
| Boiling Point | 252-253 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 158.24 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
