linalool oxide (trans-anhydrofuran)
precursor
Showing entry for linalool oxide (trans-anhydrofuran)
Identification
- PhytoHub ID
- PHUB000059
- Name
- linalool oxide (trans-anhydrofuran)
- Systematic Name
- Not Available
- Synonyms
- ttrans-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuran
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2S,5S)-2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane
- InChI Key
- XIGFNCYVSHOLIF-VHSXEESVSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/m0/s1
- SMILES
CC(=C)[C@@H]1CC[C@](C)(O1)C=C
- Structure
Structure for linalool oxide (trans-anhydrofuran)
Calculated Properties
- Solubility (ALOGPS)
- 1.37e-01 g/l
- LogS (ALOGPS)
- -3.05
- LogP (ALOGPS)
- 3.13
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 9.23
- Refractivity
- 47.1395
- Polarizability
- 18.103468871561475
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.242702514205473
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 6429213
- Chemistry Dashboard
- DTXSID80203214
- PeakForestCompound
- 000053
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000133 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005732 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006591 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006607 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006682 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | 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