precursor

Showing entry for Hexanal

Identification

PhytoHub ID
PHUB001524
Name
Hexanal
Systematic Name
Not Available
Synonyms
  • (e)-2-Hexanal
  • caproaldehyde
  • Hexaldehyde
CAS Number
Not Available
Average Mass
100.161
Monoisotopic Mass
100.088815006
Chemical Formula
C6H12O
IUPAC Name
hexanal
InChI Key
JARKCYVAAOWBJS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
SMILES
CCCCCC=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.49e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
2.37
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
17.07
Refractivity
30.148200000000003
Polarizability
12.324673286152503
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.944305972130752
pKa (strongest acidic)
17.931132092538434
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
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
Medium-chain aldehydes
Alternative Parent Names
["Alpha-hydrogen aldehydes", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["Fatty aldehydes", "an n-alkanal"]
Substituent Names
["Aliphatic acyclic compound", "Alpha-hydrogen aldehyde", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide"]

Spectra from Phytohub

Food Sources

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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