Methional diethyl acetal

HCID 85521

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 16630-61-8
Standard SMILES: CCOC(CCSC)OCC
InChIKey: FKAZTVDSOBDTFU-UHFFFAOYSA-N
Molecular formula: C8H18O2S
Average molar mass: 178.29 g/mol
Monoisotopic mass: 178.10275099

Overview

Methional diethyl acetal is an acetal.

Names & identifiers

Preferred name: Methional diethyl acetal
IUPAC: 1,1-diethoxy-3-methylsulfanylpropane
English name: 1,1-diethoxy-3-(methylthio)propane
Molecular formula: C8H18O2S
Molecular weight: 178.29

Names & synonyms

methional diethyl acetal1,1-Diethoxy-3-(methylthio)propaneEINECS 240-681-3UNII-X22S1I598Y1,1-diethoxy-3-(methylsulfanyl)propaneX22S1I598YFEMA NO. 4590DTXSID10168089PROPANE, 1,1-DIETHOXY-3-(METHYLTHIO)-PROPIONALDEHYDE, 3-(METHYLTHIO)-, DIETHYL ACETALRefChem:156995DTXCID6090580

Show more names

16630-61-81,1-diethoxy-3-methylsulfanylpropane3-(Methylthio)propanal, 9CISCHEMBL11452018CHEBI:173837FKAZTVDSOBDTFU-UHFFFAOYSA-N1,1-diethoxy-3-methylsulanylpropaneAKOS012939301

Database identifiers

CAS: 16630-61-8
PubChem CID: 85521
DTXSID: DTXSID10168089
ChEBI: CHEBI:173837
UNII: X22S1I598Y
EC Number: 240-681-3
Nikkaji: J318.269J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 72.5

Experimental & physicochemical properties

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.952-0.958 (20 °C)

Solubility · 2 items

Practically insoluble or insoluble in water

Soluble (in ethanol)

Boiling Point · 2 items

229.00 to 231.00 °C. @ 760.00 mm Hg

118-119 °C (50 mm Hg)

Refractive Index1.447-1.453

Physical DescriptionClear colourless to pale yellow liquid; Pungent cabbage aroma

Physicochemical properties

Boiling point: 68 · 68-74 °C(Press: 0.7 Torr)
Density: 0.96 g/cm3 · 0.96 g/cm3
FEMA: 4590 · 4590 | METHIONAL DIETHYL ACETAL
Odor: 0.1 % · at 0.10 % in propylene glycol. pungent cabbage

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Suppliers1 total

上海问彩新材料科技有限公司15721586846 · [email protected]

Additional notes

DefinitionChEBI: Methional diethyl acetal is an acetal.

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…