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2-Nonenoic Acid
CAS: 3760-11-0 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3760-11-0
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
2-Nonenoic Acid
2-Nonenoic acid
NSC 32357
Identifiers:
SMILES:
CCCCCCC=CC(=O)O
InChI:
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
Key Properties
Boiling Point
220-223 °C
CAS Common Chemistry
Melting Point
0-1 °C
CAS Common Chemistry
Density
0.93 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 | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9345 g/cm3 @ Temp: 17.100009765625 °C | CAS Common Chemistry | |
| Boiling Point | 220-223 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ADLXTJMPCFOTOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0-1 °C | CAS Common Chemistry |
| Name | 2-Nonenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5976 | RDKit |
| Molar Refractivity | 45.53480000000001 | RDKit |
