Phenyl acetaldehyde diisobutyl acetal
Basic information
- CAS
68345-22-2- Standard SMILES
CC(C)COC(Cc1ccccc1)OCC(C)C- InChIKey
IORFKGJOBOCHPX-UHFFFAOYSA-N- Molecular formula
- C16H26O2
- Average molar mass
- 250.38 g/mol
- Monoisotopic mass
- 250.19328007
Overview
[2,2-Bis(2-methylpropoxy)ethyl]benzene is a member of benzenes.
Names & identifiers
- Preferred name
- Phenyl acetaldehyde diisobutyl acetal
- IUPAC
- 2,2-bis(2-methylpropoxy)ethylbenzene
- English name
- FEMA 3384
- Molecular formula
- C16H26O2
- Molecular weight
- 250.38
Names & synonyms
68345-22-2[2,2-bis(2-methylpropoxy)ethyl]benzenePhenylacetaldehyde diisobutyl acetalphenyl acetaldehyde diisobutyl acetal1,1-Diisobutoxy-2-phenylethaneFEMA No. 3384(2,2-Bis(2-methylpropoxy)ethyl)benzenePhenylacetaldehyde, diisobutyl acetalM7DD3LIZ6UEINECS 269-851-5Benzene, (2,2-bis(2-methylpropoxy)ethyl)-DTXSID2071441
Show more names
FEMA 3384[2,2-bis(2-methylpropoxy)ethyl]-benzen[2,2-bis(2-methylpropoxy)ethyl]-Benzene[2,2-Bis[(2-methylpropyl)oxy]ethyl]benzene
Benzene, [2,2-bis(2-methylpropoxy)ethyl]-PHENYLACETALDEHYDE DIISOBUTYL ACETAL [FHFI]RefChem:861573DTXCID4045896Benzene, 2,2-bis(2-methylpropoxy)ethyl-269-851-52,2-bis(2-methylpropoxy)ethylbenzene(2,2-diisobutoxyethyl)benzene
Database identifiers
- CAS
68345-22-2- PubChem CID
- 71544
- DTXSID
DTXSID2071441- ChEBI
CHEBI:174311- UNII
- M7DD3LIZ6U
- EC Number
- 269-851-5
- Nikkaji
- J349.362H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.928-0.936
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point240 °C; 137-139 °C (4 mm Hg)
Refractive Index1.468-1.476
Physical DescriptionColourless liquid; sweet floral, delicate green odour
Physicochemical properties
- Boiling point
- 301 ℃ · 301℃
- Density
- 0.933 · 0.933
- FLAVIS Number
- 6.024 · 06.024 | 1,1-Di-isobutoxy-2-phenylethane
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
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzene, [2,2-bis(2-methylpropoxy)ethyl]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzene, 2,2-bis(2-methylpropoxy)ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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 InformationBenzene, [2,2-bis(2-methylpropoxy)ethyl]-: ACTIVE
Preparation methods
PreparationFrom benzyl magnesium chloride and butyl o-formate; also from phenyl acetaldehyde and butyl alcohol.
Additional notes
DefinitionChEBI: [2,2-Bis(2-methylpropoxy)ethyl]benzene is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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