Isovaleraldehyde
precursor
Showing entry for Isovaleraldehyde
Identification
- PhytoHub ID
- PHUB002521
- Name
- Isovaleraldehyde
- Systematic Name
- Not Available
- Synonyms
- 3-methylbutanal
- 3-methylbutyraldehyde
- Isoamyl aldehyde
- Isopentaldehyde
- Isovaleral
- CAS Number
- 590-86-3
- Average Mass
- 86.134
- Monoisotopic Mass
- 86.073164942
- Chemical Formula
- C5H10O
- IUPAC Name
- Not Available
- InChI Key
- YGHRJJRRZDOVPD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
- SMILES
[H]C(=O)CC(C)C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.70e+01 g/l
- LogS (ALOGPS)
- -0.71
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -6.950085545908737
- pKa (strongest acidic)
- 18.302571478581456
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Alpha-hydrogen aldehydes
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Short-chain aldehydes"]
- External Descriptor Annotations
- ["a small molecule", "methylbutanal"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-hydrogen aldehyde", "Hydrocarbon derivative", "Organic oxide", "Short-chain aldehyde"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Coffee | Coffee and coffee products | 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