Basic information
- CAS
101-48-4- Standard SMILES
COC(Cc1ccccc1)OC- InChIKey
WNJSKZBEWNVKGU-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Overview
1,1-Dimethoxy-2-phenylethane is a member of benzenes.
Names & identifiers
- Preferred name
- Phenyl acetaldehyde dimethyl acetal
- IUPAC
- 2,2-dimethoxyethylbenzene
- English name
- PHENYLACETALDEHYDE DIMETHYL ACETAL
- Molecular formula
- C10H14O2
- Molecular weight
- 166.22
Names & synonyms
101-48-4Phenylacetaldehyde dimethyl acetal(2,2-Dimethoxyethyl)benzeneViridineHyscylene P1,1-Dimethoxy-2-phenylethaneBENZENE, (2,2-DIMETHOXYETHYL)-PADMA2,2-Dimethoxy-1-phenylethanePhenacetaldehyde dimethyl acetalphenyl acetaldehyde dimethyl acetal2-Phenylacetaldehyde dimethyl acetal
Show more names
FEMA 2876PADIMAhyscylenep2,2-DIMETHOXYETHYLBENZENE1,1-Dimethoxymethylbenzene(2,2-dimethoxyethyl)-benzen1,1-dimethoxy-2-phenyl-ethan
Phenylacetic aldehyde dimethyl acetalAcetaldehyde, phenyl-, dimethyl acetalalpha-Tolyl aldehyde dimethyl acetalFEMA No. 2876alpha-Tolylaldehyde dimethyl acetalEthane, 1,1-dimethoxy-2-phenyl-NSC 5174DTXSID3047001
Database identifiers
- CAS
101-48-4- PubChem CID
- 60995
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenylacetaldehyde dimethyl acetal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.000-1.006
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils, propylene glycol
1 mL in 2 mL 70% ethanol (in ethanol)
Boiling Point
219.00 to 221.00 °C. @ 754.00 mm Hg
219 °C
Refractive Index1.492-1.498
Physical Description
Liquid
Colourless liquid; powerful green-earthy, flower stem like 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
This chemical does not meet GHS hazard criteria for 1% (17 of 1706) of reports.
Warning
H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1706 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzene, (2,2-dimethoxyethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzene, (2,2-dimethoxyethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, (2,2-dimethoxyethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 1,1-dimethoxy-2-phenylethane (EC: 202-945-6)
Phenylacetaldehyde dimethyl acetal: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (92.9%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AB3040000
- hs_code
- 29110000
- Toxicity
- LD50 orl-rat: 3500 mg/kg FCTXAV 13,681,75
- Signal word
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: 8,554,797 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 20 consumer products that contain 1,1-Dimethoxy-2-phenylethane in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzene, (2,2-dimethoxyethyl)-: ACTIVE
Applications
OccurrenceReported found in cocoa and Bulgarian tobacco
Usesflavors and fragrances
Preparation methods
PreparationBy the cold reaction of the corresponding aldehyde with methanol or with orthoformic ester in the presence of acid.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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