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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-9000000000-7f4ac528265c8b3bf3ab2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-000i-9000000000-6e4f25dc68765a0e52ca2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000i-9000000000-809684cd2152204e911f2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0006-9000000000-3a38c8f6150bf1f43e742012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0006-9000000000-5a3fd4f38dc36ebe58a12012-08-31View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a8ed71d6e7d567b598b42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kp-9000000000-043451832d2f37b1c7e12015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3c57d920ca714b174bb32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-030536579800c9e499402015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-be1f1229d7e13994d1502015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-13768c049fd8e5c234642015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a8ed71d6e7d567b598b42015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kp-9000000000-043451832d2f37b1c7e12015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3c57d920ca714b174bb32015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-030536579800c9e499402015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-be1f1229d7e13994d1502015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-13768c049fd8e5c234642015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a8132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-199420ebca1b5eda63692021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-0f801351f709d0e5abf62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-fead34b12404197f107d2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-cf72963a4f1f9f7f2df02021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-cd0a0aa8e74bbc2b63442021-09-25View Spectrum

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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