Octanal propyleneglycol acetal
Basic information
- CAS
74094-61-4- Standard SMILES
CCCCCCCC1OCC(C)O1- InChIKey
PTJICCHLTNPHDB-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Octanal propyleneglycol acetal is a dioxolane.
Names & identifiers
- Preferred name
- Octanal propyleneglycol acetal
- IUPAC
- 2-heptyl-4-methyl-1,3-dioxolane
- English name
- 2-heptyl-4-methyl-1,3-dioxolane
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
2-Heptyl-4-methyl-1,3-dioxolaneOctanal propyleneglycol acetal1,3-Dioxolane, 2-heptyl-4-methyl-octanal propylene glycol acetalEINECS 277-712-5UNII-M8I6861388FEMA NO. 4383M8I6861388DTXSID80868281OCTANAL PROPYLENEGLYCOL ACETAL [FHFI]RefChem:167775DTXCID00816406
Show more names
(+-)-OCTANAL PROPYLENEGLYCOL ACETALOCTANAL PROPYLENEGLYCOL ACETAL, (+-)-PTJICCHLTNPHDB-UHFFFAOYSA-N74094-61-41,3-Dioxolane,2-heptyl-4-methyl-SCHEMBL3505696CHEBI:1793862-Heptyl-4-methyl-1,3-dioxolane #
Database identifiers
- CAS
74094-61-4- PubChem CID
- 560109
- DTXSID
DTXSID80868281- ChEBI
CHEBI:179386- UNII
- M8I6861388
- EC Number
- 277-712-5
- Nikkaji
- J318.909K
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.886-0.893
Solubility
Insoluble in water; soluble in organic solvents
Soluble (in ethanol)
Boiling Point236-237 °C
Refractive Index1.427-1.434
Physical DescriptionClear, colourless liquid; Green, woody aroma
Physicochemical properties
- Boiling point
- 224.4 · 224.4±8.0 °C(Predicted)
- Density
- 0.883 · 0.883±0.06 g/cm3(Predicted)
- FEMA
- 4383 · 4383 | OCTANAL PROPYLENEGLYCOL ACETAL
- Odor
- green woody
- Odor Type
- green
- JECFA Number
- 1741 · 1741
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3-Dioxolane, 2-heptyl-4-methyl-
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Additional notes
DefinitionChEBI: Octanal propyleneglycol acetal is a dioxolane.
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Related reactions
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Compound notes
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