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Molecule
Geranic Acid
CAS: 459-80-3 · C10H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-80-3
- Molecular Formula
- C10H16O2
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
459-80-3
SMILES
CC(C)=CCCC(C)=CC(=O)O
InChI Key
ZHYZQXUYZJNEHD-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)
Names and Synonyms
- Geranic Acid Common Name
- 2,6-Octadienoic acid, 3,7-dimethyl- Synonym
- Geranic acid Synonym
- 3,7-Dimethyl-2,6-octadienoic acid Synonym
- NSC 229335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.236 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHYZQXUYZJNEHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C (decomp) | CAS Common Chemistry |
| Name | Geranic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7637 | RDKit |
| 2.55 | chempirical lib | |
| Molar Refractivity | 50.05780000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.115029752 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 0.1 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 = 168.24 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O2.
