Citronellal
precursor
Showing entry for Citronellal
Identification
- PhytoHub ID
- PHUB000035
- Name
- Citronellal
- Systematic Name
- Not Available
- Synonyms
- 3,7-Dimethyloct-6-enal
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 3,7-dimethyloct-6-enal
- InChI Key
- NEHNMFOYXAPHSD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
- SMILES
CC(CCC=C(C)C)CC=O
- Structure
Structure for Citronellal
Calculated Properties
- Solubility (ALOGPS)
- 3.59e-01 g/l
- LogS (ALOGPS)
- -2.63
- LogP (ALOGPS)
- 3.25
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 17.07
- Refractivity
- 49.297399999999996
- Polarizability
- 19.3862731458357
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.9503143064911965
- pKa (strongest acidic)
- 18.182854758257992
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 47856
- PubChem
- 7794
- Chemistry Dashboard
- DTXSID3041790
- MetaboLights
- MTBLC47856
- PeakForestCompound
- 000030
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000248 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000321 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005799 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006348 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006595 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006609 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007383 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007546 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007562 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007933 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008386 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008698 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Lemon | Fruit, Citrus | Publications | Show | |
| Lemon grass | Herbs and Spices | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available