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9-Decenoic Acid
CAS: 14436-32-9 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14436-32-9
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
9-Decenoic Acid
9-Decenoic acid
Caproleic acid
Identifiers:
SMILES:
C=CCCCCCCCC(=O)O
InChI:
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
Key Properties
Boiling Point
142 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
<0 °C
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.252 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 142 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | 9-Decenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9877000000000002 | RDKit |
| Molar Refractivity | 50.15180000000003 | RDKit |
