1.0 2010-04-08 22:14:44 UTC 2019-11-26 03:18:14 UTC FDB019998 2,4,5-Trimethyl-1,3-dioxolane Flavour constituent of various winesand is) also found in carob (Ceratonia siliqua) 1,3-Dioxolane, 2,4,5-trimethyl- C6H12O2 116.1583 116.083729628 2,4,5-trimethyl-1,3-dioxolane 2,4,5-trimethyl-1,3-dioxolane 3299-32-9 CC1OC(C)C(C)O1 InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3 HLEXJAVJCZLRTH-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 1,3-dioxolanes Organic compounds Organoheterocyclic compounds Dioxolanes 1,3-dioxolanes Aliphatic heteromonocyclic compounds Acetals Hydrocarbon derivatives Oxacyclic compounds Acetal Aliphatic heteromonocyclic compound Hydrocarbon derivative Meta-dioxolane Organic oxygen compound Organooxygen compound Oxacycle dioxolane logp 0.86 ALOGPS logs -0.32 ALOGPS solubility 5.57e+01 g/l ALOGPS logp 1.08 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2,4,5-trimethyl-1,3-dioxolane ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CC1OC(C)C(C)O1 ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3 ChemAxon inchikey HLEXJAVJCZLRTH-UHFFFAOYSA-N ChemAxon polar_surface_area 18.46 ChemAxon refractivity 30.58 ChemAxon polarizability 13.12 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2680 Specdb::CMs 165247 Specdb::MsMs 178662 Specdb::MsMs 178663 Specdb::MsMs 178664 Specdb::MsMs 180981 Specdb::MsMs 180982 Specdb::MsMs 180983 Specdb::MsMs 2287314 Specdb::MsMs 2287315 Specdb::MsMs 2287316 Specdb::MsMs 2648088 Specdb::MsMs 2648089 Specdb::MsMs 2648090 Specdb::NmrOneD 39542 Specdb::NmrOneD 39543 Specdb::NmrOneD 39544 Specdb::NmrOneD 39545 Specdb::NmrOneD 39546 Specdb::NmrOneD 39547 Specdb::NmrOneD 39548 Specdb::NmrOneD 39549 Specdb::NmrOneD 39550 Specdb::NmrOneD 39551 Specdb::NmrOneD 39552 Specdb::NmrOneD 39553 Specdb::NmrOneD 39554 Specdb::NmrOneD 39555 Specdb::NmrOneD 39556 Specdb::NmrOneD 39557 Specdb::NmrOneD 39558 Specdb::NmrOneD 39559 Specdb::NmrOneD 39560 Specdb::NmrOneD 39561 HMDB40279 #<Reference:0x000055ce30ec4948> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Pulses Unknown generic