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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
Names and Synonyms:
Pelargonic Acid
Nonanoic acid
Nonoic acid
n-Nonoic acid
Nonylic acid
1-Octanecarboxylic acid
Pelargonic acid
n-Nonylic acid
n-Nonanoic acid
n-Pelargonic acid
Grantrico
NSC 62787
NSC 65450
NSC 65455
Emery 1203
Thinex
Identifiers:
SMILES:
CCCCCCCCC(=O)O
InChI:
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Key Properties
Boiling Point
252-253 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
12.5 °C
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.241 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9052 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pelargonic_acid | CAS Common Chemistry |
| Boiling Point | 252-253 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 45.62880000000001 | RDKit |
