2-Hexyl-4,5-dimethyl-1,3-dioxolane
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Basic information
- CAS
6454-22-4- Standard SMILES
CCCCCCC1OC(C)C(C)O1- InChIKey
MTNLKAOONWIMIT-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
2-Hexyl-4,5-dimethyl-1,3-dioxolane is a dioxolane.
Names & identifiers
- Preferred name
- 2-Hexyl-4,5-dimethyl-1,3-dioxolane
- IUPAC
- 2-hexyl-4,5-dimethyl-1,3-dioxolane
- English name
- 2-hexyl-4,5-dimethyl-1,3-dioxolane
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
2-Hexyl-4,5-dimethyl-1,3-dioxolane6454-22-41,3-Dioxolane, 2-hexyl-4,5-dimethyl-UNII-SI7098BB5PSI7098BB5PNSC 6594NSC-6594EINECS 229-261-01,3-Dioxolane, 4,5-dimethyl-2-hexyl-AI3-22551FEMA NO. 4048DTXSID50863849
Show more names
HEPTANAL 2,3-BUTYLENE GLYCOL ACETAL2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE [FHFI]RefChem:87301DTXCID00812423229-261-0heptanal 2,3-butane diol acetalNSC65941, 2-hexyl-4,5-dimethyl-
Database identifiers
- CAS
6454-22-4- PubChem CID
- 94886
- DTXSID
DTXSID50863849- ChEBI
CHEBI:179381- UNII
- SI7098BB5P
- EC Number
- 229-261-0
- Nikkaji
- J225.128K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.876-0.886
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in non-polar solvents
Soluble (in ethanol)
Boiling Point101 °C (9 mm Hg)
Refractive Index1.425-1.430
Physical DescriptionClear, colourless liquid; Dairy aroma with fruity overtones
Physicochemical properties
- Boiling point
- 218 · 218.0±8.0 °C(Predicted)
- Density
- 0.868 · 0.868±0.06 g/cm3(Predicted)
- FEMA
- 4048 · 4048 | 2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Dioxolane, 2-hexyl-4,5-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H302-H319-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,3-Dioxolane, 2-hexyl-4,5-dimethyl-: INACTIVE
Additional notes
DefinitionChEBI: 2-Hexyl-4,5-dimethyl-1,3-dioxolane is a dioxolane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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