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Citronellic Acid
CAS: 502-47-6 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
502-47-6
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Citronellic Acid
6-Octenoic acid, 3,7-dimethyl-
Citronellic acid
3,7-Dimethyl-6-octenoic acid
Rhodinic acid
Identifiers:
SMILES:
CC(C)=CCCC(C)CC(=O)O
InChI:
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
Key Properties
Boiling Point
258 °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 | 170.25 g/mol | CAS Common Chemistry |
| 170.252 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9325 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GJWSUKYXUMVMGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8436000000000003 | RDKit |
| Molar Refractivity | 50.08180000000003 | RDKit |
