1.0 2010-04-08 22:12:46 UTC 2020-09-17 15:31:14 UTC FDB017000 Hexyl 2-methylpropanoate Hexyl 2-methylpropanoate, also known as Hexyl isobutyrate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl 2-methylpropanoate is neutral compound. Hexyl 2-methylpropanoate has a sweet, apple, and berry taste. Hexyl 2-methylpropanoate is found in highest concentrations in milk (cow). Hexyl 2-methylpropanoate has also been detected in evergreen blackberries. This could make hexyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Hexyl 2-methylpropanoate is also found in giant hogweed (Heracleum mantegazzianum) essential oil (PMID: 30682808). (Phenylmethyl)-penicillin (Phenylmethyl)-penicillinic acid (phenylmethyl)penicillin (phenylmethyl)penicillinic acid 1-Hexyl isobutyrate Abbocillin Benzopenicillin Benzyl-6-aminopenicillinic acid Benzyl-penicillinic acid Benzylpenicillin Benzylpenicillin g Benzylpenicillinic acid Caproyl isobutyrate Cilloral Cilopen Compocillin g Cosmopen Dropcillin Free benzylpenicillin Free penicillin g Free penicillin II Galofak Gelacillin Hexyl 2-methylpropanoate Hexyl isobutanoate Hexyl isobutyrate Isobutyric acid, hexyl ester Liquacillin N-hexyl isobutanoate N-hexyl isobutyrate Penicillin Penicillin g Penicillin g potassium salt Penicillin, (phenylmethyl)- Penicillinic acid, (phenylmethyl)- Penicillinic acid, benzyl- Pentids Pharmacillin Phenylacetamidopenicillanic acid Pradupen Specilline g C10H20O2 172.2646 172.146329884 hexyl 2-methylpropanoate hexyl 2-methylpropanoate 2349-07-7 CCCCCCOC(=O)C(C)C InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 CYHBDKTZDLSRMY-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.90 ALOGPS logs -3.11 ALOGPS solubility 1.33e-01 g/l ALOGPS logp 3.38 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac hexyl 2-methylpropanoate ChemAxon average_mass 172.2646 ChemAxon mono_mass 172.146329884 ChemAxon smiles CCCCCCOC(=O)C(C)C ChemAxon formula C10H20O2 ChemAxon inchi InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 ChemAxon inchikey CYHBDKTZDLSRMY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 49.69 ChemAxon polarizability 21.56 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7686 Specdb::MsIr 7687 Specdb::CMs 18623 Specdb::CMs 28677 Specdb::CMs 101905 Specdb::CMs 155914 Specdb::MsMs 44964 Specdb::MsMs 44965 Specdb::MsMs 44966 Specdb::MsMs 117813 Specdb::MsMs 117814 Specdb::MsMs 117815 Specdb::MsMs 2386550 Specdb::MsMs 2386551 Specdb::MsMs 2386552 Specdb::MsMs 2579001 Specdb::MsMs 2579002 Specdb::MsMs 2579003 HMDB37849 #<Reference:0x000055ce325fbad0> #<Reference:0x000055ce325fb918> #<Reference:0x000055ce325fb760> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Milk (Cow) Type 2 specific 0.036 0.036 0.036 uM apple berry fruity grape green pear ripe sweet wine