Acetaldehyde phenethyl propyl acetal
Basic information
- CAS
7493-57-4- Standard SMILES
CCCOC(C)OCCc1ccccc1- InChIKey
FMYCPRQGKSONCP-UHFFFAOYSA-N- Molecular formula
- C13H20O2
- Average molar mass
- 208.3 g/mol
- Monoisotopic mass
- 208.14632988
Overview
Acetal R is a member of benzenes.
Names & identifiers
- Preferred name
- Acetaldehyde phenethyl propyl acetal
- IUPAC
- 2-(1-propoxyethoxy)ethylbenzene
- English name
- [2-(1-Propoxyethoxy)ethyl]benzene
- Molecular formula
- C13H20O2
- Molecular weight
- 208.3
Names & synonyms
(2-(1-Propoxyethoxy)ethyl)benzene7493-57-4Acetal RAcetaldehyde phenethyl propyl acetalPepital[2-(1-Propoxyethoxy)ethyl]benzeneAcetaldehyde phenylethyl propyl acetalAcetaldehyde propyl phenylethyl acetalFEMA No. 2004Benzene, [2-(1-propoxyethoxy)ethyl]-LEAFY ACETALACETALDEHYDE, PHENETHYL PROPYL ACETAL
Show more names
FEMA 2004HYACINTH BODY NO.3SKL1164propylphenethylacetal1-phenethoxy-1-propoxyethane(2-(1-Propoxyethoxy)ethyl)benzol
Benzene, (2-(1-propoxyethoxy)ethyl)-EINECS 231-327-9UNII-U811MB854IU811MB854IDTXSID2052493Acetaldehyde phenylethyl n-propyl acetal2-(1-PROPOXYETHOXY)ETHYL)BENZENEACETALDEHYDE PHENETHYL PROPYL ACETAL [FHFI]
Database identifiers
- CAS
7493-57-4- PubChem CID
- 61403
- DTXSID
DTXSID2052493- ChEBI
CHEBI:177096- UNII
- U811MB854I
- EC Number
- 231-327-9
- Nikkaji
- J71.669C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Propyl phenethyl acetal) -> IFRA transparency List
LogP3.464
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.944-0.950
Flavoring AgentsEU Flavoring substances
Solubility
201 mg/L @ 20 °C (exp)
Miscible in oils
Miscible at room temperature (in ethanol)
Boiling Point
79.00 to 81.00 °C. @ 0.75 mm Hg
272 °C
Refractive Index1.475-1.483
Physical DescriptionColourless liquid; powerful, ethereal green-herbal and leafy odour
Physicochemical properties
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
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1614 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzene, [2-(1-propoxyethoxy)ethyl]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: [2-(1-propoxyethoxy)ethyl]benzene (EC: 231-327-9)
Benzene, 2-(1-propoxyethoxy)ethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAquatic Chronic 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AB2985000
- Toxicity
- LD50 orl-rat: >5 g/kg FCTOD7 30,109S,92
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H332-H412
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzene, [2-(1-propoxyethoxy)ethyl]-: ACTIVE
Applications
DescriptionA colorless liquid with an odor described as being pleasant, clean or green or as having a very strong odor of green leaves. It has a green pepper taste and is useful in vegetable and fruit flavors.
Usesflavors and fragrances
Preparation methods
PreparationFrom acetaldehyde with a mixture of propyl and β-phenyl ethyl alcohols
Additional notes
DefinitionChEBI: Acetal R is a member of benzenes.
Suppliers
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Related reactions
0 records
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Compound notes
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