1.0 2016-09-30 23:22:21 UTC 2020-06-04 19:20:41 UTC BMDB0006478 BMDB06478 Iso-Valeraldehyde 3-Methylbutanal, also known as isovaleraldehyde or iso-C4H9CHO, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-Methylbutanal exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 3-Methylbutanal exists in all eukaryotes, ranging from yeast to humans. 3-Methylbutanal has been found to be associated with several diseases known as ulcerative colitis, crohn's disease, hepatic encephalopathy, and perillyl alcohol administration for cancer treatment; also 3-methylbutanal has been linked to the inborn metabolic disorders including celiac disease. 3-Methylbutyraldehyde beta-Methylbutanal Iso-C4H9CHO Isoamyl aldehyde Isopentaldehyde Isovaleral Isovalerylaldehyde b-Methylbutanal Β-methylbutanal Isovaleraldehyde 2-Methylbutanal-4 3-Methyl-1-butanal 3-Methyl-butanal 3-Methyl-butyraldehyde 3-Methylbutan-1-al 3-Methylbutanal Isoamylaldehyde Isopentanal Isovaleric aldehyde Methyl butanal iso-Valeraldehyde C5H10O 86.1323 86.073164942 3-methylbutanal isovaleraldehyde 590-86-3 [H]C(=O)CC(C)C InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 YGHRJJRRZDOVPD-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Short-chain aldehydes Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide Short-chain aldehyde Aliphatic acyclic compounds a small molecule methylbutanal Liquid melting_point -51 °C water_solubility 14 mg/mL at 20 °C logp 1.29 ALOGPS logs -0.71 ALOGPS logp 1.05 ChemAxon pka_strongest_acidic 18.56 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methylbutanal ChemAxon average_mass 86.1323 ChemAxon mono_mass 86.073164942 ChemAxon smiles [H]C(=O)CC(C)C ChemAxon formula C5H10O ChemAxon inchi InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 ChemAxon inchikey YGHRJJRRZDOVPD-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 25.49 ChemAxon polarizability 10.12 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2407 Specdb::MsIr 2408 Specdb::NmrTwoD 1974 Specdb::CMs 2972 Specdb::CMs 27020 Specdb::CMs 29516 Specdb::CMs 99929 Specdb::CMs 99930 Specdb::CMs 171169 Specdb::EiMs 1689 Specdb::NmrOneD 2040 Specdb::NmrOneD 3914 Specdb::NmrOneD 4192 Specdb::NmrOneD 74512 Specdb::NmrOneD 74513 Specdb::NmrOneD 74514 Specdb::NmrOneD 74515 Specdb::NmrOneD 74516 Specdb::NmrOneD 74517 Specdb::NmrOneD 74518 Specdb::NmrOneD 74519 Specdb::NmrOneD 74520 Specdb::NmrOneD 74521 Specdb::NmrOneD 74522 Specdb::NmrOneD 74523 Specdb::NmrOneD 74524 Specdb::NmrOneD 74525 Specdb::NmrOneD 74526 Specdb::NmrOneD 74527 Specdb::NmrOneD 74528 Specdb::NmrOneD 74529 Specdb::NmrOneD 74530 Specdb::NmrOneD 74531 Specdb::NmrOneD 166580 Specdb::MsMs 2484 Specdb::MsMs 2485 Specdb::MsMs 2486 Specdb::MsMs 6112 Specdb::MsMs 6113 Specdb::MsMs 11510 Specdb::MsMs 11511 Specdb::MsMs 11512 Specdb::MsMs 18182 Specdb::MsMs 18183 Specdb::MsMs 18184 Specdb::MsMs 19958 Specdb::MsMs 19959 Specdb::MsMs 19960 Specdb::MsMs 21509 Specdb::MsMs 21510 Specdb::MsMs 21511 Specdb::MsMs 2302638 Specdb::MsMs 2302639 Specdb::MsMs 2302640 Specdb::MsMs 3066449 Specdb::MsMs 3066450 Specdb::MsMs 3066451 Milk 0.42 +/- 0.64 mg/100g dry matter content Italian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.07 +/- 0.08 mg/100g dry matter content Slovenian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.101 +/- 0.112 uM In raw milk samples for diets based on grass silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.174 +/- 0.203 uM In raw milk samples for diets based on maize silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.896 +/- 0.713 uM In raw milk samples for diets based on hay Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 FDB003285 11065 16638 11552 C00048949 C07329 Isovaleraldehyde CPD-7031 Roelen, O. Synthesis of aldehydes and derivatives from olefins, carbon monoxide, and hydrogen. Angew. Chem. (1948), A60 62. CAN 44:46679 AN 1950:46679 Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009