ChemFOnt: Showing chemical card for (+/-)-trans- and cis-2-Hexenal propylene glycol acetal (CFc000282827)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:32 UTC

Chemfont ID

CFc000282827

Molecule Identification

Common Name

(+/-)-trans- and cis-2-Hexenal propylene glycol acetal

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.225

Monoisotopic Molecular Weight

156.115029755

IUPAC Name

4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane

Traditional Name

4-methyl-2-(pent-1-en-1-yl)-1,3-dioxolane

CAS Registry Number

648434-55-3

SMILES

CCCC=CC1OCC(C)O1

InChI Identifier

InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3

InChI Key

WMWBRDXHCMVBJG-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

Exogenous (HMDB: HMDB0303311)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.66	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.1	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	3	ChemAxon
Refractivity	45.28 m³·mol⁻¹	ChemAxon
Polarizability	18.4 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

HMDB0303311

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010400

KNApSAcK ID

Not Available

Chemspider ID

26514832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

574707

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+/-)-trans- and cis-2-Hexenal propylene glycol acetal (CFc000282827)

MOL for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

3D MOL for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

3D SDF for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

3D-SDF for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

PDB for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

3D PDB for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

SMILES for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

INCHI for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

Structure for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)

3D Structure for CFc000282827 ((+/-)-trans- and cis-2-Hexenal propylene glycol acetal)