Showing Compound Card for 2-Methyl-1-butanal (CDB000685)

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Record Information
Version1.0
Created at2020-03-19 00:51:06 UTC
Updated at2020-12-07 19:07:40 UTC
CannabisDB IDCDB000685
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methyl-1-butanal
Description2-Methylbutanal, also known as 2-methylbutyraldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length containing between 2 and 5 carbon atoms. 2-Methylbutanal is an extremely weak basic (essentially neutral) compound (based on its pKa). It exists as colorless or pale yellow liquid with a musty, chocolat, nutty or malty odor. It has a cocoa, coffee-like, nutty or rummy/carmel taste. It is used in a variety of perfuming and food flavoring agents. 2-Methylbutanal has been identified as one of the important flavor compounds in barley crystal malts, baked potatoes, and whole milk powder (WMP). 2-Methylbutanal has been detected, but not quantified in, several different foods, such as sugar apples, horned melons, hyacinth beans, persian limes, and root vegetables. 2-Methylbutanal has also been reported to be found in Cannabis sativa (PMID: 6991645 , 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-MethylbutyraldehydeChEBI
(2S)-2-Methylbutyric aldehydeChEBI
(S)-2-MethylbutyraldehydeChEBI
(S)-2-Methylbutyric aldehydeChEBI
(S)-alpha-Methylbutyric aldehydeChEBI
(S)-a-Methylbutyric aldehydeGenerator
(S)-Α-methylbutyric aldehydeGenerator
(+)(S)-2-MethylbutanalHMDB
(+)-2-MethylbutanalHMDB
(+)-2-MethylbutyraldehydeHMDB
(2S)-2-MethylbutanalHMDB
(RS)-2-MethylbutanalHMDB
(S)-(+)-2-MethylbutanalHMDB
(±)-2-methylbutanalHMDB
(±)-2-methylbutyraldehydeHMDB
2-EthylpropanalHMDB
2-FormylbutaneHMDB
2-MethylbutanalHMDB
2-MethylbutyraldehydeHMDB
2-Methylbutyric aldehydeHMDB
alpha-Methyl-N-butanalHMDB
alpha-MethylbutanalHMDB
alpha-MethylbutyraldehydeHMDB
alpha-Methylbutyric aldehydeHMDB
Α-methyl-N-butanalHMDB
Α-methylbutanalHMDB
Α-methylbutyraldehydeHMDB
Α-methylbutyric aldehydeHMDB
(S)-2-MethylbutanalHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.13
Monoisotopic Molecular Weight86.0732
IUPAC Name(2S)-2-methylbutanal
Traditional Name(2S)-2-methylbutanal
CAS Registry Number1730-97-8
SMILES
CC[C@H](C)C=O
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1
InChI KeyBYGQBDHUGHBGMD-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.19ALOGPS
logP1.31ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m³·mol⁻¹ChemAxon
Polarizability10.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-1-butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9000000000-030ca6564fc322c12b94Spectrum
Predicted GC-MS2-Methyl-1-butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-1-butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-390a4b3c076ffaaa96542016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-cdf0813b6616fa1c4d432016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3fca650fda89a084ab7b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-688dccbda58eb29796c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f57c47d0ebb97da44ae32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-e84563fbce9f6e06a7d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-93325cae8d01ceb128b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-602a7ee0f067de1268da2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a47f3a51a4640ce02e9f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a8132021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-193034b07746638b0c342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-9f7f800cda7556d00abe2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031525
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008128
KNApSAcK IDNot Available
Chemspider ID5342102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6971249
PDB IDNot Available
ChEBI ID88414
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  2. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]