CIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE (CHEM005138)

Record Information
Version1.0
Creation Date2016-05-19 01:58:31 UTC
Update Date2026-08-24 17:10:47 UTC
Accession NumberCHEM005138
Identification
Common NameCIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE
ClassSmall Molecule
Description
cis- and trans-2-Isobutyl-4-methyl-1,3-dioxolane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-Dioxolane, 4-methyl-2-(2-methylpropyl), cisHMDB
1,3-Dioxolane, 4-methyl-2-(2-methylpropyl), transHMDB
2-Isobutyl-4-methyl-1,3-dioxolaneHMDB
4-Methyl-2-(2-methylpropyl)-1,3-dioxolaneHMDB
Iso-valeraldehyde propyleneglycol acetal 1HMDB
Iso-valeraldehyde propyleneglycol acetal 2HMDB
Isovaleraldehyde propylene glycol acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Mass144.211 g/mol
Monoisotopic Mass144.115 g/mol
CAS Registry Number18433-93-7
IUPAC Name4-methyl-2-(2-methylpropyl)-1,3-dioxolane
Traditional Name4-methyl-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)CC1OCC(C)O1
InChI IdentifierInChI=1S/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3
InChI KeyPDVLTWPJDBXATJ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.8 g/LALOGPS
logP1.84ALOGPS
logP2.03ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032203
FooDB IDFDB009184
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID78233
ChEBI IDNot Available
PubChem Compound ID86733
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.