1.0 2010-04-08 22:06:00 UTC 2025-11-18 22:54:16 UTC FDB003894 3-Methyl-4-ethylhexane 3-methyl-4-ethylhexane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-methyl-4-ethylhexane can be found in wild celery, which makes 3-methyl-4-ethylhexane a potential biomarker for the consumption of this food product. 3-Ethyl-4-methylhexane 3-Methyl-4-ethylhexane 4-Ethyl-3-methylhexane Hexane, 3-ethyl-4-methyl- Hexane, 4-ethyl-3-methyl C9H20 128.2551 128.15650064 3-ethyl-4-methylhexane hexane, 3-ethyl-4-methyl- CCC(C)C(CC)CC InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 OKCRKWVABWILDR-UHFFFAOYSA-N belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Branched alkanes Organic compounds Hydrocarbons Saturated hydrocarbons Alkanes Aliphatic acyclic compounds Aliphatic acyclic compound Branched alkane logp 4.71 ALOGPS logs -4.70 ALOGPS solubility 2.57e-03 g/l ALOGPS logp 4.15 ChemAxon iupac 3-ethyl-4-methylhexane ChemAxon average_mass 128.2551 ChemAxon mono_mass 128.15650064 ChemAxon smiles CCC(C)C(CC)CC ChemAxon formula C9H20 ChemAxon inchi InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 ChemAxon inchikey OKCRKWVABWILDR-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 43.11 ChemAxon polarizability 17.69 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104151 Specdb::MsMs 104152 Specdb::MsMs 104153 Specdb::MsMs 170364 Specdb::MsMs 170365 Specdb::MsMs 170366 Specdb::MsMs 3599588 Specdb::MsMs 3599589 Specdb::MsMs 3599590 Specdb::MsMs 3599591 Specdb::MsMs 3599592 Specdb::MsMs 3599593 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Wild celery Type 1 specific Apium graveolens 4045