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

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

NameGroup
CoffeeCoffee and coffee products PublicationsShow

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

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