ChemFOnt: Showing chemical card for cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane (CFc000013361)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:43 UTC

Chemfont ID

CFc000013361

Molecule Identification

Common Name

cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane

Definition

cis- and trans-2-Isopropyl-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/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), cis	HMDB
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), trans	HMDB
2-Isopropyl-4-methyl-1,3-dioxolane	HMDB
4-Methyl-2-(1-methylethyl)-1,3-dioxolane	HMDB
cis-2-Isopropyl-4-methyl-1,3-dioxolane	HMDB
Iso-butyl aldehyde propylene glycol acetal 1	HMDB
Iso-butyl aldehyde propylene glycol acetal 2	HMDB
Isobutyraldehyde, propylene glycol acetal	HMDB

Chemical Formula

C₇H₁₄O₂

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

IUPAC Name

4-methyl-2-(propan-2-yl)-1,3-dioxolane

Traditional Name

2-isopropyl-4-methyl-1,3-dioxolane

CAS Registry Number

67879-60-1

SMILES

CC(C)C1OCC(C)O1

InChI Identifier

InChI=1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3

InChI Key

NWXXKKDLGZLEGH-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Winey

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032204)
Cytoplasm (HMDB: HMDB0032204)

Source

Endogenous

Endogenous (HMDB: HMDB0032204)

Exogenous

Food

Food (HMDB: HMDB0032204)

Exogenous (HMDB: HMDB0032204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	26.8 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.78	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.04 m³·mol⁻¹	ChemAxon
Polarizability	15.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032204

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009185

KNApSAcK ID

Not Available

Chemspider ID

88916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane (CFc000013361)

MOL for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D MOL for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D SDF for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D-SDF for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

PDB for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D PDB for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

SMILES for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

INCHI for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

Structure for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D Structure for CFc000013361 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)