2-Isobutyl-4-methyl-1,3-dioxolane
Basic information
- CAS
18433-93-7- Standard SMILES
CC(C)CC1OCC(C)O1- InChIKey
PDVLTWPJDBXATJ-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Cis- and trans-2-Isobutyl-4-methyl-1,3-dioxolane is a dioxolane.
Names & identifiers
- Preferred name
- 2-Isobutyl-4-methyl-1,3-dioxolane
- IUPAC
- 4-methyl-2-(2-methylpropyl)-1,3-dioxolane
- English name
- 2-Isobutyl-4-methyl-1,3-dioxolane
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
2-Isobutyl-4-methyl-1,3-dioxolane1,3-Dioxolane, 4-methyl-2-(2-methylpropyl)-Isovaleraldehyde propylene glycol acetalUNII-TUG3U82JZSEINECS 242-309-5TUG3U82JZSDTXSID50864836Isovaleraldehyde propyleneglycol acetal1,3-Dioxolane, 2-isobutyl-4-methyl-RefChem:87702FEMA NO. 4286DTXCID50214478
Show more names
CIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANEIsovaleraldehyde PGAIsovaleraldehyde Pg Acetal2-isobutyl-4-methyl-1,3-dioxolan4-Methyl-2-isobutyl-1,3-dioxolane2-Isobutyl-4-methyl-1,3-dioxolane>
(+-)-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE3-METHYLBUTYRALDEHYDE PROPYLENE GLYCOL ACETAL2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE, (+-)-CIS-AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANECIS-AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE [FHFI]242-309-518433-93-74-methyl-2-(2-methylpropyl)-1,3-dioxolane
Database identifiers
- CAS
18433-93-7- PubChem CID
- 86733
- DTXSID
DTXSID50864836- ChEBI
CHEBI:179940- EC Number
- 242-309-5
- Nikkaji
- J266.170E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.895-0.902
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in organic solvents
Soluble (in ethanol)
Boiling Point164-165 °C
Refractive Index1.412-1.420
Physical DescriptionClear, colourless liquid; Fruity, slightly fatty aroma
Physicochemical properties
- Boiling point
- 150 · 150-153 °C(lit.)
- Density
- 0.895 g/mL · 0.895 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.414(lit.)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 161 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Dioxolane, 4-methyl-2-(2-methylpropyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,3-Dioxolane, 4-methyl-2-(2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29329990
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,3-Dioxolane, 4-methyl-2-(2-methylpropyl)-: ACTIVE
Applications
Uses4-Methyl-2-(2-methylpropyl)-1,3-dioxolane has a fruity aroma which makes in useful as a flavouring agent in many foods.
Additional notes
DefinitionChEBI: Cis- and trans-2-Isobutyl-4-methyl-1,3-dioxolane is a dioxolane.
Suppliers
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Related reactions
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Compound notes
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