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2-Methylbutyraldehyde

PubChem CID: 7284

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Compound Synonyms 2-Methylbutyraldehyde, 2-METHYLBUTANAL, 96-17-3, Butanal, 2-methyl-, 2-Formylbutane, 2-Methylbutyric aldehyde, 2-Ethylpropanal, Butyraldehyde, 2-methyl-, Methylethylacetaldehyde, 2-Methyl-1-butanal, Acetaldehyde, ethylmethyl-, 2-methyl butyraldehyde, alpha-Methylbutanal, Methyl ethyl acetaldehyde, NSC 77077, .alpha.-Methylbutanal, alpha-Methylbutyraldehyde, FEMA No. 2691, alpha-2-Methyl-n-butanal, .alpha.-Methylbutyraldehyde, alpha-Methylbutyric aldehyde, CCRIS 2944, (RS)-2-Methylbutanal, 2-Methylbutyraldehyde (natural), 2-methyl butanal, EINECS 202-485-6, MFCD00006984, (+/-)-2-methylbutyraldehyde, BRN 1633540, DTXSID2021818, CHEBI:16182, AI3-33276, 47H597M1YY, NSC-77077, (+/-)-2-Methylbutanal, .alpha.-Methylbutyric aldehyde, DTXCID201818, 2-METHYL BUTANAL [FCC], ACETALDEHYDE, METHYLETHYL-, EC 202-485-6, 3-01-00-02813 (Beilstein Handbook Reference), 2-METHYLBUTYRALDEHYDE [FHFI], CAS-96-17-3, 2-Methyl-Butanal, 2methylbutanal, 2Ethylpropanal, 2Formylbutane, UNII-47H597M1YY, 2Methyl1butanal, alphaMethylbutanal, Butanal, 2methyl, alpha2Methylnbutanal, UN3371, 2-methylbutan-1-al, sec-C4H9CHO, 2-methyl-butyraldehyde, alphaMethylbutyraldehyde, 2Methylbutyric aldehyde, Butyraldehyde, 2methyl, Acetaldehyde, ethylmethyl, alphaMethylbutyric aldehyde, 2-Methylbutyraldehyde, 95%, (.+/-.)-2-Methylbutanal, WLN: VHY2&1, 2Methylbutyraldehyde (natural), CHEMBL2270060, NSC77077, STR03931, Tox21_201242, Tox21_302866, 2-Methylbutyraldehyde, >=95%, FG, 2-Methylbutyraldehyde, natural, 98%, AKOS009107038, FM31585, NCGC00249003-01, NCGC00256324-01, NCGC00258794-01, 2-Methylbutyraldehyde, analytical standard, 57456-98-1, DB-057627, M0166, NS00005134, EN300-26307, C02223, F71422, Q15633241, 202-485-6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles CCC=O))CC
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description (±)-2-methylbutanal, also known as 2-methylbutyraldehyde, is a member of the class of compounds known as short-chain aldehydes. Short-chain aldehydes are an aldehyde with a chain length containing between 2 and 5 carbon atoms (±)-2-methylbutanal is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-2-methylbutanal can be found primarily in feces and saliva. Within the cell, (±)-2-methylbutanal is primarily located in the cytoplasm. It can also be found in the extracellular space.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 41.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methylbutanal
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.1
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C5H10O
Prediction Swissadme 0.0
Inchi Key BYGQBDHUGHBGMD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.531
Rotatable Bond Count 2.0
Logd 0.714
Synonyms 2-Ethylpropanal, 2-Formylbutane, 2-Methyl-1-butanal, 2-Methylbutanal, 2-Methylbutyraldehyde, 2-Methylbutyric aldehyde, Acetaldehyde, ethylmethyl-, alpha-2-Methyl-n-butanal, alpha-Methylbutanal, alpha-Methylbutyraldehyde, alpha-Methylbutyric aldehyde, Butanal, 2-methyl-, Butyraldehyde, 2-methyl-, FEMA 2691, Methyl ethyl acetaldehyde, Methylethylacetaldehyde, (+/-)-2-methylbutanal, (+/-)-2-methylbutyraldehyde, (RS)-2-Methylbutanal, 2-methyl butanal, 2-methyl-butanal, 2-methylbutanal
Esol Class Very soluble
Functional Groups CC=O
Compound Name 2-Methylbutyraldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 86.0732
Formal Charge 0.0
Monoisotopic Mass 86.0732
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 86.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.0232307999999999
Inchi InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
Smiles CCC(C)C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Short-chain aldehydes
Np Classifier Superclass Fatty acyls

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