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 Online Resources

No spectra information available

Food Sources

NameGroup
BananaFruit, Tropical fruits 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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