(3,3-Dimethoxypropen-1-yl)benzene
Basic information
- CAS
4364-06-1- Standard SMILES
COC(C=Cc1ccccc1)OC- InChIKey
MBAOABFNWSOOLU-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- (3,3-Dimethoxypropen-1-yl)benzene
- IUPAC
- 3,3-dimethoxyprop-1-enylbenzene
- English name
- ((E)-3,3-Dimethoxy-propenyl)-benzene
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
DTXSID1063433(3,3-Dimethoxypropen-1-yl)benzeneRefChem:399233DTXCID80402783,3-dimethoxyprop-1-enylbenzenedimethoxypropenylbenzeneCinnamaldehydedimethylacetalSCHEMBL1532602MBAOABFNWSOOLU-UHFFFAOYSA-N(3,3-Dimethoxy-1-propen-1-yl)benzeneSY431897NS00081756
Show more names
CINNAMALDEHYDE DIMETHYL ACETALcinnamaldehydedimethylacetylbeta-(dimethoxymethyl)styrene1-Phenyl-3,3-dimethoxypropene(3,3-Dimethoxypropen-1-yl)benzol1,1-dimethoxy-3-phenylprop-2-ene1-Phenyl-3,3-dimethoxy-1-propeneCINNAMIC ALDEHYDE DIMETHYL ACETAL3-phenyl-2-propenaldimethylacetal
Database identifiers
- CAS
4364-06-1- PubChem CID
- 20378
- DTXSID
DTXSID1063433- EC Number
- 224-454-6
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 270.46 °C · 270.46°C (rough estimate)
- Density
- 1.0292 · 1.0292 (rough estimate)
- refractive index
- 1.5103 · 1.5103 (estimate)
- storage temp.
- Store at room temperature
- form
- liquid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fresh green spicy cinnamon herbal
- Appearance
- Off-white to light yellow Solid-Liquid Mixture
- Odor Type
- spicy
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.689 · 2.689 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 GQ3W5KQ · V01GQ3W5KQ
- EPA Substance Registry System
- Benzene, (3,3-dimethoxy-1-propenyl)- (4364-06-1)
- TSCA
- TSCA listed
- Toxicity
- 50 value · The acute oral LD50 value in rats was reported as 3.7 g/kg (3.3-4.1 g/kg) (Moreno, 1972a). The acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972b).
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% (235 of 235) of all reports.
Not Classified
Aggregated GHS information provided per 235 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Toxicity
- The acute oral LD50 value in rats was reported as 3.7 g/kg (3.3-4.1 g/kg) (Moreno, 1972a). The acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972b).
Chemistry & industry
Applications
OccurrenceHas apparently not been reported to occur in nature.
Uses((E)-3,3-DIMETHOXY-PROPENYL)-BENZENE is used as a lasting topnote ingredient in many types of “modem” fragrances, not only in copies of successful French perfumes, but also in general as a novelty along with aldehydic-floral or Oriental-spicy or sweet-woody fragrance types. It forms interesting topnotes with alifatic aldehydes in Rose-Jasmin fragrances, and gives pleasant variations of woody-Oakmoss types. Stable in soap and may introduce Cinnamon type odor when used at a sufficiently high level of concentration.
Uses(E)-Cinnamaldehyde Dimethyl Acetal is synthesized from trans-cinnamaldehyde (C442020) and is used for the preparation of benzyl(aryl)triazoles and their selective human aromatase (cytochrome P 450 19A1) inhibitory activity.
Preparation methods
PreparationBy the interaction of cinnamic aldehyde and methanol in the presence of a catalyst or by treating cinnamic aldehyde with trimethyl orthoformate.
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Compound notes
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